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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
M193T350_2	trans-Ferulic acid	Xenobiotics	Food Component/Plant	Cinnamic acids and derivatives	Hydroxycinnamic acids and derivatives	193.0501785	350.484	194.0579	1.165530955	C10H10O4	[M-H]-	5.23E-25	BioDeepDB	C01494	HMDB0000954	445858	537-98-4 / 1135-24-6
M177T336	Serotonin	Amino acid	Tryptophan metabolism	Indoles and derivatives	Tryptamines and derivatives	177.1024256	336.15	176.095	0.196634269	C10H12N2O	[M+H]+	0.007688887	BioDeepDB	C00780	HMDB0000259	5202	50-67-9
M209T343	L-Kynurenine	Amino acid	Tryptophan metabolism	Organooxygen compounds	Carbonyl compounds	209.0914994	343.2625	208.0848	2.757633111	C10H12N2O3	[M+H]+	1.36E-18	BioDeepDB	C00328	HMDB0000684	161166	2922-83-0 / 343-65-7
M267T306	Inosine	Nucleotide	Purine metabolism	Purine nucleosides	NULL	267.0728956	305.685	268.0808	1.903583121	C10H12N4O5	[M-H]-	1.00E-05	BioDeepDB	C00294	HMDB0000195	135398641	58-63-9
M344T207	Cyclic GMP	Nucleotide	Purine metabolism	Azacyclic compounds	Alcohols and polyols	344.0380379	207.0115	345.0474	6.063440429	C10H12N5O7P	[M-H]-	0.045874621	MetaDNA	C00942	HMDB0001314	135398570	7665-99-8
M252T300	Deoxyadenosine	Nucleotide	Purine metabolism	Purine nucleosides	Purine 2'-deoxyribonucleosides	252.1087806	299.967	251.1018	1.171703736	C10H13N5O3	[M+H]+	1.51E-19	BioDeepDB	C00559	HMDB0000101	13730	958-09-8
M266T323	Deoxyguanosine	Nucleotide	Purine metabolism	Purine nucleosides	Purine 2'-deoxyribonucleosides	266.0885583	322.986	267.0968	2.039356643	C10H13N5O4	[M-H]-	1.75E-25	BioDeepDB	C00330	HMDB0000085	135398592	961-07-9
M268T284_2	Adenosine	Nucleotide	Purine metabolism	Purine nucleosides	NULL	268.103904	284.472	267.0968	0.394618189	C10H13N5O4	[M+H]+	5.55E-22	BioDeepDB	C00212	HMDB0000050	60961	58-61-7
M282T310	Guanosine	Nucleotide	Purine metabolism	Purine nucleosides	NULL	282.0835794	310.482	283.0917	1.870082874	C10H13N5O5	[M-H]-	4.76E-11	BioDeepDB	C00387	HMDB0000133	135398635	118-00-3
M208T291	L-Arogenate	Amino acid	Phenylalanine, tyrosine and tryptophan biosynthesis	Carboxylic acids and derivatives	Alcohols and polyols	208.06049	290.9185	227.0794	2.499425265	C10H13NO5	[M-H2O-H]-	0.04631772	MetaDNA	C00826	NULL	439319	53078-86-7
M163T168	Nicotine	Xenobiotics	Tobacco metabolite	Pyridines and derivatives	Pyrrolidinylpyridines	163.1226576	167.6	162.1157	0.465836924	C10H14N2	[M+H]+	0.000662802	BioDeepDB	C00745	HMDB0001934	89594	1954/11/5
M163T720	Anabasine	Xenobiotics	Chemical	NULL	NULL	163.0387306	720.282	162.1157	2.222770005	C10H14N2	[M+H]+	4.91E-10	BioDeepDB	C06180	HMDB0004350	2181	13078-04-1 / 494-52-0
M226T703	Porphobilinogen	Cofactors and Vitamins	Porphyrin and chlorophyll metabolism	Organonitrogen compounds	Amines	226.1794753	702.718	226.0954	4.44616279	C10H14N2O4	[M]+	0.000222668	BioDeepDB	C00931	HMDB0000245	1021	487-90-1
M223T770	Thymidine	Nucleotide	Pyrimidine metabolism	Pyrimidine nucleosides	Pyrimidine 2'-deoxyribonucleosides	223.0271823	770.469	242.0903	3.18378063	C10H14N2O5	[M-H2O-H]-	3.13E-09	BioDeepDB	C00214	HMDB0000273	5789	50-89-5
M348T173	dGMP	Nucleotide	Purine metabolism	Azacyclic compounds	Alcohols and polyols	348.0688241	173.413	347.0631	4.45863371	C10H14N5O7P	[M+H]+	0.001493559	MetaDNA	C00362	HMDB0001044	135398597	902-04-5
M364T185	GMP	Nucleotide	Purine metabolism	Purine nucleotides	Purine ribonucleotides	364.0634026	185.3135	363.058	3.293047921	C10H14N5O8P	[M+H]+	9.25E-10	BioDeepDB	C00144	HMDB0001397	135398631	85-32-5
M151T577	(+)-(S)-Carvone	Lipid	Isoprenoids	Prenol lipids	Monoterpenoids	151.1114722	577.057	150.1045	2.010660578	C10H14O	[M+H]+	7.55E-08	BioDeepDB	C11383	HMDB0004487	16724	2244-16-8
M167T597	Perillic acid	Lipid	Limonene and pinene degradation	Prenol lipids	Monoterpenoids	167.1069344	597.39	166.0994	0.843414993	C10H14O2	[M+H]+	8.91E-06	BioDeepDB	C11924	HMDB0004586	1256	7694-45-3
M153T503	Perillyl alcohol	Lipid	Monoterpenoid biosynthesis	Prenol lipids	Monoterpenoids	153.1265863	503.411	152.1201	5.11254524	C10H16O	[M+H]+	2.25E-08	BioDeepDB	C02452	HMDB0003634	369312	536-59-4 / 18457-55-1
M153T455	Pulegone	Lipid	Monoterpenoid biosynthesis	Prenol lipids	Monoterpenoids	153.126575	455.234	152.1201	4.829469594	C10H16O	[M+H]+	7.21E-16	BioDeepDB	C09893	HMDB0035604	442495	89-82-7
M169T780	(1S,4R)-1-Hydroxy-2-oxolimonene	Lipid	Limonene and pinene degradation	Organic oxides	Alcohols and polyols	169.1219355	780.397	168.115	2.013545188	C10H16O2	[M+H]+	0.140413966	MetaDNA	C11937	NULL	443522	24047-73-2/24047-74-3
M215T103	Dethiobiotin	Cofactors and Vitamins	Biotin metabolism	Fatty Acyls	Fatty acids and conjugates	215.1384713	102.852	214.1317	1.730358521	C10H18N2O3	[M+H]+	0.000700974	BioDeepDB	C01909	HMDB0003581	643	533-48-2
M171T691	Limonene-1,2-diol	Lipid	Limonene and pinene degradation	NULL	NULL	171.1376107	691.418	170.1307	2.134687089	C10H18O2	[M+H]+	0.026841491	BioDeepDB	C07276	NULL	441246	1946-00-5
M203T396	Spermine	Amino acid	Glutathione metabolism	Organonitrogen compounds	Amines	203.2226708	396.406	202.2157	1.501735337	C10H26N4	[M+H]+	2.07E-09	BioDeepDB	C00750	HMDB0001256	1103	71-44-3
M188T361_1	Kynurenic acid	Amino acid	Tryptophan metabolism	Quinolines and derivatives	Quinoline carboxylic acids	188.033769	361.113	189.0426	3.892875844	C10H7NO3	[M-H]-	0.00100153	BioDeepDB	C01717	HMDB0000715	3845	492-27-3
M209T327	3-[(1-Carboxyvinyl)oxy]benzoate	Cofactors and Vitamins	Ubiquinone and other terpenoid-quinone biosynthesis	NULL	NULL	209.043715	326.5265	208.0372	2.634381511	C10H8O5	[M+H]+	0.000461116	BioDeepDB	C20772	NULL	23844017	NULL
M191T802	5-Hydroxyindoleacetic acid	Amino acid	Tryptophan metabolism	Indoles and derivatives	Indolyl carboxylic acids and derivatives	191.1063154	802.098	191.0582	0.688467222	C10H9NO3	[M]-	3.53E-09	BioDeepDB	C05635	HMDB0000763	1826	54-16-0
M203T379	L-Tryptophan	Amino acid	Tryptophan metabolism	Indoles and derivatives	Indolyl carboxylic acids and derivatives	203.0812017	378.517	204.0899	3.037491687	C11H12N2O2	[M-H]-	3.97E-06	BioDeepDB	C00078	HMDB0000929	6305	73-22-3
M237T350_1	L-Formylkynurenine	Amino acid	Tryptophan metabolism	Benzene and substituted derivatives	Amines	237.0857758	350.3815	236.0797	5.062139765	C11H12N2O4	[M+H]+	0.008002063	MetaDNA	C02700	HMDB0060485	439788	1022-31-7
M206T197	N-Acetyl-L-phenylalanine	Amino acid	Phenylalanine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	206.0809056	196.576	207.0895	2.811670884	C11H13NO3	[M-H]-	0.002638767	BioDeepDB	C03519	HMDB0000512	74839	2018-61-3
M256T101	Nicotinate D-ribonucleoside	Cofactors and Vitamins	Nicotinate and nicotinamide metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	256.0790465	101.491	256.0821	8.102432527	C11H14NO6	[M]+	1.69E-11	BioDeepDB	C05841	HMDB0006809	161234	NULL
M290T171	Ophthalmate	Amino acid	Cysteine and methionine metabolism	NULL	NULL	290.1338956	170.614	289.1274	1.727602899	C11H19N3O6	[M+H]+	1.10E-18	BioDeepDB	C21016	NULL	7018721	NULL
M294T170	N-Acetylmuramate	Carbohydrate	Amino sugar and nucleotide sugar metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	294.1175473	170.3755	293.1111	2.703964664	C11H19NO8	[M+H]+	4.04E-09	BioDeepDB	C02713	HMDB0060493	5462244	61633-75-8/10597-89-4
M211T808	(+)-7-Isojasmonic acid	Lipid	alpha-Linolenic acid metabolism	NULL	NULL	211.1323066	807.576	210.1256	1.671427403	C12H18O3	[M+H]+	1.64E-26	BioDeepDB	C16317	NULL	7251183	62653-85-4
M229T717	Traumatic Acid	Lipid	alpha-Linolenic acid metabolism	NULL	NULL	229.1423084	717.447	228.1361591	3.10811493	C12H20O4	[M+H]+	0.0008936	BioDeepDB	C16308	HMDB00933	NULL	6402-36-4
M341T87	Trehalose	Carbohydrate	Starch and sucrose metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	341.1078858	86.97615	342.1162	2.17536089	C12H22O11	[M-H]-	3.87E-06	BioDeepDB	C01083	HMDB0000975	7427	99-20-7
M343T89	Cellobiose	Carbohydrate	Starch and sucrose metabolism	NULL	NULL	343.1220724	89.4514	342.1162	1.594849026	C12H22O11	[M+H]+	2.63E-05	BioDeepDB	C00185	NULL	439178	16462-44-5 / 528-50-7
M341T161	Sucrose	Carbohydrate	Starch and sucrose metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	341.1079382	161.117	342.1162	2.819615219	C12H22O11	[M-H]-	8.22E-10	BioDeepDB	C00089	HMDB0000258	5988	57-50-1
M423T92	Trehalose 6-phosphate	Carbohydrate	Starch and sucrose metabolism	Organic oxides	Alcohols and polyols	423.0874026	92.2725	422.0825	5.609670043	C12H23O14P	[M+H]+	0.041584929	MetaDNA	C00689	HMDB0001124	122336	4484-88-2
M325T226	Melibiitol	Carbohydrate	Galactose metabolism	Fatty Acyls	Alcohols and polyols	325.1133365	226.44	344.1319	0.533706812	C12H24O11	[M-H2O-H]-	0.000503774	MetaDNA	C05399	HMDB0006791	15559964	497-83-6
M200T35_1	Dodecanoic acid	Lipid	Fatty acid biosynthesis	Fatty Acyls	Fatty acids and conjugates	199.9859842	34.7597	200.1776	6.489232283	C12H24O2	[M]+	0.003033949	BioDeepDB	C02679	HMDB0000638	3893	143-07-7
M224T701	Methyl jasmonate	Lipid	alpha-Linolenic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	224.0112901	701.35	224.1412	0.495368818	C13H20O3	[M]+	2.49E-11	BioDeepDB	C11512	HMDB0036583	5281929	1211-29-6 / 39924-52-2
M309T98	2-Succinyl-5-enolpyruvyl-6-hydroxy-3-cyclohexene-1-carboxylate	Cofactors and Vitamins	Ubiquinone and other terpenoid-quinone biosynthesis	Carboxylic acids and derivatives	Alcohols and polyols	309.0619032	97.6262	328.0794	2.890092277	C14H16O9	[M-H2O-H]-	0.09162707	MetaDNA	C16519	NULL	24883454	NULL
M295T159	Prunasin	Amino acid	CyanoAmino acid	Benzene and substituted derivatives	Alcohols and polyols	295.1024265	158.73	295.1056	10.75391442	C14H17NO6	[M]-	0.000529062	MetaDNA	C00844	HMDB0034934	119033	99-18-3
M311T122	Dhurrin	Amino acid	CyanoAmino acid	Benzene and substituted derivatives	1-hydroxy-2-unsubstituted benzenoids	311.0979491	122.474	311.1005	8.199498873	C14H17NO7	[M]-	0.002265322	MetaDNA	C05143	HMDB0060471	161355	499-20-7
M251T706	Ubiquinone-1	Energy	Oxidative phosphorylation	NULL	NULL	251.124502	705.533	250.1205091	1.78881287	C14H18O4	[M+H]+	0.001138454	BioDeepDB	C00399	HMDB02012	6435	727-81-1
M303T503	Quercetin	Lipid	Flavone and flavonol biosynthesis	NULL	NULL	303.0488035	502.635	302.043	4.85890416	C15H10O7	[M+H]+	1.59E-08	BioDeepDB	C00389	HMDB0005794	5280343	522-12-3
M249T787	Abscisic aldehyde	Lipid	Carotenoid biosynthesis	NULL	NULL	249.1481564	786.599	248.1412	1.282909818	C15H20O3	[M+H]+	7.36E-05	BioDeepDB	C13455	NULL	5282224	NULL
M350T348	trans-Zeatin riboside	Lipid	Zeatin biosynthesis	Azacyclic compounds	Alcohols and polyols	350.1457879	347.93	351.1543	3.530125799	C15H21N5O5	[M-H]-	0.045483524	MetaDNA	C16431	NULL	6440982	6025-53-2
M399T426	S-Adenosylmethionine	Cofactors and Vitamins	Cofactors	5'-deoxyribonucleosides	5'-deoxy-5'-thionucleosides	399.1682469	425.576	398.1372	7.069663772	C15H22N6O5S	[M+H]+	1.36E-13	BioDeepDB	C00019	HMDB0001185	34755	485-80-3 / 29908-03-0
M251T739	Xanthoxin	Lipid	Carotenoid biosynthesis	Epoxides	Alcohols and polyols	251.1624658	738.739	250.1569	6.808923937	C15H22O3	[M+H]+	0.061186406	MetaDNA	C13453	NULL	5282222	8066-07-7/26932-58-1
M233T729	Abscisic alcohol	Lipid	Carotenoid biosynthesis	NULL	NULL	233.1521897	728.869	250.1569	11.68204719	C15H22O3	[M+H-H2O]+	0.076891183	MetaDNA	C13456	NULL	5282225	NULL
M267T655_1	Xanthoxic acid	Lipid	Carotenoid biosynthesis	NULL	NULL	267.1581425	655.012	266.1518	1.741961816	C15H22O4	[M+H]+	0.000351424	BioDeepDB	C13454	NULL	5282223	NULL
M221T671	2-trans,6-trans-Farnesal	Lipid	Terpenoid backbone biosynthesis	Prenol lipids	Sesquiterpenoids	221.1896604	671.172	220.1827	0.495018677	C15H24O	[M+H]+	0.000598773	BioDeepDB	C03461	HMDB0060356	5280598	502-67-0 / 19317-11-4
M219T653	Capsidiol	Lipid	Sesquiterpenoid and triterpenoid biosynthesis	Prenol lipids	Sesquiterpenoids	219.1733606	653.161	236.1776	1.876127682	C15H24O2	[M+H-H2O]+	0.008542825	BioDeepDB	C09627	HMDB0002352	161937	37208-05-2
M337T368	p-Coumaroyl quinic acid	Unknow	Unknow	Benzene and substituted derivatives	1-hydroxy-2-unsubstituted benzenoids	337.0915377	367.632	338.1002	4.112486594	C16H18O8	[M-H]-	0.04496183	MetaDNA	C12208	NULL	6441280	NULL
M355T432	Chlorogenic acid	Unknow	Unknow	Organooxygen compounds	Alcohols and polyols	355.1012679	431.7725	354.0951	0.074489627	C16H18O9	[M+H]+	1.83E-57	BioDeepDB	C00852	HMDB0003164	1794427	327-97-9 / 327-97-9 202650-88-2
M355T308	Geniposidic acid	Lipid	Monoterpenoid biosynthesis	Prenol lipids	Terpene glycosides	355.1056476	307.965	374.1213	7.709145168	C16H22O10	[M-H2O-H]-	0.010640311	BioDeepDB	C11673	HMDB0034942	443354	27741-01-1
M423T465	Chitobiose	Carbohydrate	Amino sugar and nucleotide sugar metabolism	Carboxylic acids and derivatives	Alcohols and polyols	423.1571293	465.29	424.1693	11.56696971	C16H28N2O11	[M-H]-	0.00204056	MetaDNA	C01674	HMDB0003556	439544	577-76-4/35061-50-8
M267T784	Hexadecanedioate	Lipid	Cutin, suberine and wax biosynthesis	Fatty Acyls	Fatty acids and conjugates	267.1962557	783.892	286.2144	0.919722974	C16H30O4	[M-H2O-H]-	0.004118524	BioDeepDB	C19615	HMDB0000672	10459	505-54-4
M256T747	Palmitic acid	Lipid	Fatty acid biosynthesis	Fatty Acyls	Fatty acids and conjugates	256.263239	747.2505	256.2402	1.531882	C16H32O2	[M]+	1.37E-08	BioDeepDB	C00249	HMDB0000220	985	1957/10/3
M271T835	16-Hydroxy hexadecanoic acid	Lipid	Cutin, suberine and wax biosynthesis	Fatty Acyls	Fatty acids and conjugates	271.2271451	834.913	272.2351	2.503196418	C16H32O3	[M-H]-	4.61E-09	BioDeepDB	C18218	HMDB0006294	10466	506-13-8
M377T458	Riboflavin	Cofactors and Vitamins	Riboflavin metabolism	Pteridines and derivatives	Alloxazines and isoalloxazines	377.145266	458.048	376.1383	0.108378499	C17H20N4O6	[M+H]+	5.33E-22	BioDeepDB	C00255	HMDB0000244	493570	83-88-5
M336T505	Senecionine	Unknow	Unknow	NULL	NULL	336.1917584	505.078	335.1733	0.092575794	C18H25NO5	[M+H]+	0.007135577	BioDeepDB	C06176	NULL	5280906	130-01-8
M277T828	Stearidonic acid	Lipid	alpha-Linolenic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	277.2153456	827.8425	276.2089	2.995599437	C18H28O2	[M+H]+	1.02E-09	BioDeepDB	C16300	HMDB0006547	5312508	20290-75-9
M275T836	(2E,4Z,7Z,8E)-Colnelenic acid	Lipid	alpha-Linolenic acid metabolism	Carboxylic acids and derivatives	Carbonyl compounds	275.19963	836.467	292.2038	11.86055055	C18H28O3	[M+H-H2O]+	0.001433565	MetaDNA	C16320	HMDB0030996	6441679	52591-16-9
M293T683	Etherolenic acid	Lipid	alpha-Linolenic acid metabolism	Carboxylic acids and derivatives	Carbonyl compounds	293.2104591	682.534	292.2038	2.10392853	C18H28O3	[M+H]+	0.044068284	MetaDNA	C16319	NULL	23724709	NULL
M261T801	Alpha-Linolenic acid	Lipid	alpha-Linolenic acid metabolism	Carboxylic acids and derivatives	Carbonyl compounds	261.2207244	801.283	278.2246	13.62255084	C18H30O2	[M+H-H2O]+	0.105760044	MetaDNA	C06427	HMDB0001388	5280934	463-40-1
M279T650	Gamma-Linolenic acid	Lipid	Linoleic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	279.1586884	650.3035	278.2246	0.863656895	C18H30O2	[M+H]+	0.025177	BioDeepDB	C06426	HMDB0003073	5280933	506-26-3
M275T801	13(S)-HOT	Lipid	alpha-Linolenic acid metabolism	Carboxylic acids and derivatives	Alcohols and polyols	275.2005462	800.603	294.2195	2.048543598	C18H30O3	[M-H2O-H]-	0.016883857	MetaDNA	C16316	NULL	16061072	87984-82-5
M277T710	9-OxoODE	Lipid	Linoleic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	277.2153112	709.698	294.2195	11.70651013	C18H30O3	[M+H-H2O]+	0.000753487	BioDeepDB	C14766	HMDB0004669	9839084	54232-59-6
M311T681	13(S)-HpOTrE	Lipid	alpha-Linolenic acid metabolism	NULL	NULL	311.2208176	681.193	310.2144094	9.34E-05	C18H30O4	[M+H]+	0.031721619	BioDeepDB	C04785	NULL	NULL	67597-26-6
M309T749	2,3-Dinor-8-iso prostaglandin F2alpha	Lipid	Arachidonic acid metabolism	NULL	NULL	309.2049219	748.895	326.2093	1.200921382	C18H30O5	[M+H-H2O]+	7.90E-05	BioDeepDB	C14794	NULL	9548881	221664-05-7
M279T837	Bovinic acid	Lipid	Linoleic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	279.2333106	837.149	280.2402	1.112211571	C18H32O2	[M-H]-	8.02E-10	BioDeepDB	C04056	HMDB0003797	5280644	2540-56-9
M313T745	9,10-12,13-Diepoxyoctadecanoate	Lipid	Linoleic acid metabolism	Carboxylic acids and derivatives	Carbonyl compounds	313.2364653	744.807	312.2301	2.907498634	C18H32O4	[M+H]+	0.00940336	MetaDNA	C14836	NULL	18172	NULL
M295T710	13-L-Hydroperoxylinoleic acid	Lipid	Linoleic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	295.2263112	709.698	312.2301	0.215230674	C18H32O4	[M+H-H2O]+	1.98E-21	BioDeepDB	C04717	HMDB0003871	5280720	33964-75-9
M311T833	9(S)-HPODE	Lipid	Linoleic acid metabolism	Fatty Acyls	Lineolic acids and derivatives	311.2226912	833.197	312.2301	0.296433035	C18H32O4	[M-H]-	0.007306917	BioDeepDB	C14827	HMDB0006940	9548877	29774-12-7
M265T820	Oleic acid	Lipid	Fatty acid biosynthesis	Fatty Acyls	Fatty acids and conjugates	265.2518635	820.223	282.2559	12.80863434	C18H34O2	[M+H-H2O]+	0.00406209	BioDeepDB	C00712	HMDB0000207	445639	112-80-1
M297T817	12,13-DHOME	Lipid	Linoleic acid metabolism	Fatty Acyls	Fatty acids and conjugates	297.2419335	817.348	314.2457	12.33837599	C18H34O4	[M+H-H2O]+	1.84E-06	BioDeepDB	C14829	HMDB0004705	10236635	NULL
M331T788	9,12,13-TriHOME	Lipid	Linoleic acid metabolism	Carboxylic acids and derivatives	Alcohols and polyols	331.2460938	788.036	330.2406	5.38040438	C18H34O5	[M+H]+	0.037803828	MetaDNA	C14833	HMDB0004708	9858729	97134-11-7
M300T783	Sphingosine	Lipid	SphingoLipid	Organonitrogen compounds	Amines	300.2884282	783.225	299.2824	1.522817648	C18H37NO2	[M+H]+	0.00076036	BioDeepDB	C00319	HMDB0000252	5280335	123-78-4
M302T774	Sphinganine	Lipid	SphingoLipid	Organonitrogen compounds	Amines	302.3045312	774.302	301.2981	0.04768953	C18H39NO2	[M+H]+	2.87E-07	BioDeepDB	C00836	HMDB0000269	91486	764-22-7
M330T114	(S)-Norlaudanine	Unknow	Unknow	NULL	NULL	330.1377958	114.218	329.1627	3.71365248	C19H23NO4	[M+H]+	0.000326141	BioDeepDB	C21630	NULL	7055276	NULL
M341T539	Isocorypalmine	Unknow	Unknow	NULL	NULL	341.1372166	539.4045	341.1627	1.878278604	C20H23NO4	[M]+	1.36E-22	BioDeepDB	C04118	NULL	440229	483-34-1
M457T511	Amygdalin	Amino acid	CyanoAmino acid	Benzene and substituted derivatives	Alcohols and polyols	457.1544204	511.265	457.1584	8.705102037	C20H27NO11	[M]+	0.005391908	MetaDNA	C08325	HMDB0035030	656516	29883-15-6
M299T584	15-Deoxy-d-12,14-PGJ2	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	299.1993445	584.231	316.2038	9.954870921	C20H28O3	[M+H-H2O]+	0.045710307	BioDeepDB	C14717	HMDB0005079	5311211	87893-55-8
M285T645	EPA (d5)	Lipid	Biosynthesis of unsaturated fatty acids	Fatty Acyls	Fatty acids and conjugates	285.2197484	644.779	302.2246	9.053974943	C20H30O2	[M+H-H2O]+	0.000509076	BioDeepDB	C06428	HMDB0001999	446284	10417-94-4
M335T799	Prostaglandin-c2	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	335.2187228	798.704	334.2144	0.133619258	C20H30O4	[M+H]+	4.47E-07	BioDeepDB	C05955	HMDB0060095	5280882	49825-91-4
M613T210	Oxidized glutathione	Amino acid	Glutathione metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	613.1607529	209.741	612.152	1.921260595	C20H32N6O12S2	[M+H]+	4.53E-05	BioDeepDB	C00127	HMDB0003337	65359	27025-41-8
M287T692	Arachidonate	Lipid	Arachidonic acid metabolism	Fatty Acyls	Fatty acids and conjugates	287.2358128	691.936	304.2402	10.60746666	C20H32O2	[M+H-H2O]+	5.03E-05	BioDeepDB	C00219	HMDB0001043	444899	506-32-1
M303T803	11(R)-HETE	Lipid	Arachidonic acid metabolism	Carboxylic acids and derivatives	Alcohols and polyols	303.2313651	803.2945	320.2351	12.1991698	C20H32O3	[M+H-H2O]+	0.05634962	MetaDNA	C14780	HMDB0004682	5283168	73347-43-0
M321T804	11,12-EET	Lipid	Arachidonic acid metabolism	Carboxylic acids and derivatives	Carbonyl compounds	321.2406453	804.224	320.2351	5.387585846	C20H32O3	[M+H]+	0.022713662	MetaDNA	C14770	NULL	5283204	123931-40-8
M303T630	16(R)-HETE	Lipid	Arachidonic acid metabolism	Carboxylic acids and derivatives	Alcohols and polyols	303.227606	629.883	320.2351	0.198008502	C20H32O3	[M+H-H2O]+	0.024908363	MetaDNA	C14778	HMDB0004680	9548884	183509-22-0
M303T680	19(R)-HETE	Lipid	Arachidonic acid metabolism	Endogenous Metabolites	NULL	303.2301481	680.298	320.2351449	8.037647493	C20H32O3	[M+H-H2O]+	1.20E-09	BioDeepDB	C14749	NULL	NULL	115461-39-7
M321T682	8,9-EET	Lipid	Arachidonic acid metabolism	Fatty Acyls	Fatty acids and conjugates	321.2417924	682.218	320.2351	1.81665866	C20H32O3	[M+H]+	2.33E-05	BioDeepDB	C14769	HMDB0002232	5283203	81246-85-7 / NA
M319T797	9(S)-HPETE	Lipid	Arachidonic acid metabolism	Carboxylic acids and derivatives	Alkyl hydroperoxides	319.2207776	796.8815	336.2301	5.915559051	C20H32O4	[M+H-H2O]+	0.03517418	MetaDNA	C14821	NULL	9548878	NULL
M319T766	5(S)-HpETE	Lipid	Arachidonic acid metabolism	NULL	NULL	319.2255499	765.574	336.2300595	3.273567505	C20H32O4	[M+H-H2O]+	1.61E-09	BioDeepDB	C05356	NULL	NULL	71774-08-8
M335T656	Prostaglandin E2	Lipid	Arachidonic acid metabolism	Carboxylic acids and derivatives	Alcohols and polyols	335.2203203	656.448	352.225	8.216373995	C20H32O5	[M+H-H2O]+	0.021662101	MetaDNA	C00584	HMDB0001220	5280360	363-24-6
M351T548	Prostaglandin H2	Lipid	Arachidonic acid metabolism	Carboxylic acids and derivatives	1,2-dioxanes	351.2171237	547.867	352.225	1.709248002	C20H32O5	[M-H]-	0.185869659	MetaDNA	C00427	HMDB0001381	445049	42935-17-1
M335T681	Prostaglandin D2	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	335.2204219	681.465	352.225	0.145364393	C20H32O5	[M+H-H2O]+	0.000142882	BioDeepDB	C00696	HMDB0001403	448457	41598-07-6
M352T797	Prostaglandin I2	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	352.2474274	797.103	352.225	1.845282553	C20H32O5	[M]+	8.55E-06	BioDeepDB	C01312	HMDB0001335	5280427	35121-78-9
M351T682	Prostaglandin G2	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	351.2136975	681.623	368.2199	0.039220805	C20H32O6	[M+H-H2O]+	1.02E-08	BioDeepDB	C05956	HMDB0003235	5280883	51982-36-6
M321T581	5,6-DHET	Lipid	Arachidonic acid metabolism	Fatty Acyls	Eicosanoids	321.2418891	581.344	338.2457	0.385908321	C20H34O4	[M+H-H2O]+	0.000452814	BioDeepDB	C14772	HMDB0002343	5283142	213382-49-1
M337T832	11,12,15-THETA	Lipid	Arachidonic acid metabolism	Carboxylic acids and derivatives	Alcohols and polyols	337.236242	832.075	354.2406	9.121274347	C20H34O5	[M+H-H2O]+	0.001125119	MetaDNA	C14782	HMDB0004684	11954043	NULL
M337T686	8-Isoprostane	Lipid	Arachidonic acid metabolism	Saturated hydrocarbons	Cycloalkanes	337.2361784	686.31	354.2406	0.65398819	C20H34O5	[M+H-H2O]+	0.00014798	BioDeepDB	C13809	HMDB0004659	5282263	155976-51-5 / 27415-26-5
M362T293	Chelirubine	Unknow	Unknow	NULL	NULL	362.0843436	292.738	362.1028	2.814852376	C21H16NO5	[M]+	0.000258707	BioDeepDB	C06327	NULL	161243	18203-11-7
M463T507	Quercetin 3-O-glucoside	Lipid	Flavone and flavonol biosynthesis	Flavonoids	Flavonoid glycosides	463.0866925	507.081	464.0955	3.307230674	C21H20O12	[M-H]-	8.73E-10	BioDeepDB	C05623	HMDB0037362	5280804	21637-25-2 / 482-35-9
M353T305	Xanthohumol	Lipid	Flavonoid biosynthesis	Linear 1,3-diarylpropanoids	Chalcones and dihydrochalcones	353.1447411	304.792	354.1467	14.98904891	C21H22O5	[M-H]-	0.001650283	BioDeepDB	C16417	HMDB0037479	639665	6754-58-1
M338T838	Erucic acid	Lipid	Biosynthesis of unsaturated fatty acids	Fatty Acyls	Fatty acids and conjugates	338.3403446	837.9015	338.3185	1.071566329	C22H42O2	[M]+	1.29E-07	BioDeepDB	C08316	HMDB0002068	5281116	112-86-7
M395T478	Deacetylvindoline	Unknow	Unknow	Azacyclic compounds	Alcohols and polyols	395.1914035	478.136	414.2155	14.43967228	C23H30N2O5	[M-H2O-H]-	0.213688255	MetaDNA	C01091	NULL	260534	3633-92-9
M611T503_2	Rutin	Lipid	Flavone and flavonol biosynthesis	NULL	NULL	611.1569165	502.723	610.153	5.496968954	C27H30O16	[M+H]+	6.62E-08	BioDeepDB	C05625	HMDB0003249	5280805	207671-50-9
M384T741	Desmosterol	Lipid	Steroid biosynthesis	Steroids and steroid derivatives	Cholestane steroids	384.3057716	741.0815	384.3392	6.176902483	C27H44O	[M]+	0.001065455	BioDeepDB	C01802	HMDB0002719	439577	313-04-2
M399T707	Calcitriol	Lipid	Steroid biosynthesis	Steroids and steroid derivatives	Vitamin D and derivatives	399.3236005	707.3595	416.329	4.730585221	C27H44O3	[M+H-H2O]+	0.00029048	BioDeepDB	C01673	HMDB0001903	5280453	32222-06-3
M140T703	Acetylphosphate	Carbohydrate	Pyruvate metabolism	Organic phosphoric acids and derivatives	Phosphate esters	139.9874513	702.534	139.9875	0.347549938	C2H5O5P	[M]+	0.021135582	BioDeepDB	C00227	HMDB0001494	186	590-54-5
M142T46	O-Phosphoethanolamine	Lipid	GlycerophosphoLipid	Organic phosphoric acids and derivatives	Phosphate esters	141.957748	46.0456	141.0191	6.559829493	C2H8NO4P	[M+H]+	3.56E-08	BioDeepDB	C00346	HMDB0000224	1015	1071-23-4
M743T477	Quercetin 3-(2G-xylosylrutinoside)	Lipid	Flavone and flavonol biosynthesis	NULL	NULL	743.2064057	476.65	742.1956	4.74936467	C32H38O20	[M+H]+	0.01823583	MetaDNA	C10175	NULL	5281690	129235-39-8
M87T91	Pyruvic acid	Carbohydrate	Pyruvate metabolism	Keto acids and derivatives	Alpha-keto acids and derivatives	87.0071273	91.0381	88.016	1.912505116	C3H4O3	[M-H]-	0.000461011	BioDeepDB	C00022	HMDB0000243	1060	127-17-3 / 57-60-3
M103T77	Malonate	Lipid	Fatty acid biosynthesis	NULL	NULL	103.0017999	77.2117	104.011	6.450077227	C3H4O4	[M-H]-	1.61E-13	BioDeepDB	C00383	NULL	867	141-82-2 / 156-80-9
M91T571	Dihydroxyacetone	Energy	Methane metabolism	Organic oxides	Alcohols and polyols	91.03915567	571.0865	90.0317	1.973515342	C3H6O3	[M+H]+	0.112939656	MetaDNA	C00184	HMDB0001882	670	96-26-4
M105T120	Glyceric acid	Carbohydrate	Glyoxylate and dicarboxylate metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	105.0176674	120.227	106.0266	4.526034265	C3H6O4	[M-H]-	0.000107599	BioDeepDB	C00258	HMDB0000139	439194	473-81-4
M89T248	beta-Alanine	Amino acid	beta-Alanine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	89.02235638	248.186	89.0477	8.716240476	C3H7NO2	[M]-	2.24E-07	BioDeepDB	C00099	HMDB0000056	239	107-95-9
M89T274	L-Alanine	Amino acid	Alanine, aspartate and glutamate metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	89.02229407	274.362	89.0477	9.844791007	C3H7NO2	[M]-	7.95E-08	BioDeepDB	C00041	HMDB0000161	5950	56-41-7
M104T87	L-Serine	Amino acid	Glycine, serine and threonine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	104.03334	86.5068	105.0426	6.60488063	C3H7NO3	[M-H]-	0.000256439	BioDeepDB	C00065	HMDB0000187	5951	56-45-1
M118T347	L-2,4-diaminobutyric acid	Amino acid	Glycine, serine and threonine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	118.0652823	347.434	118.0742	0.037773882	C4H10N2O2	[M]+	0.000147635	BioDeepDB	C03283	HMDB0006284	134490	1758-80-1
M113T162	Uracil	Nucleotide	Pyrimidine metabolism	Diazines	Pyrimidines and pyrimidine derivatives	113.034532	162.415	112.0273	0.049908686	C4H4N2O2	[M+H]+	1.26E-14	BioDeepDB	C00106	HMDB0000300	1174	66-22-8
M99T133	Maleic acid	Carbohydrate	Butanoate metabolism	NULL	NULL	98.51214829	133.378	116.011	3.193094865	C4H4O4	[M+H-H2O]+	4.20E-06	BioDeepDB	C01384	NULL	444266	110-16-7
M116T75	Fumaric acid	Carbohydrate	Citrate cycle (TCA cycle)	Carboxylic acids and derivatives	Dicarboxylic acids and derivatives	116.0051477	75.4845	116.011	5.912603999	C4H4O4	[M]-	0.001368815	BioDeepDB	C00122	HMDB0000134	444972	110-17-8
M112T101	Cytosine	Nucleotide	Pyrimidine metabolism	Diazines	Pyrimidines and pyrimidine derivatives	112.0508583	100.674	111.0433	1.732305803	C4H5N3O	[M+H]+	6.80E-21	BioDeepDB	C00380	HMDB0000630	597	71-30-7
M116T87	Maleamate	Cofactors and Vitamins	Nicotinate and nicotinamide metabolism	Carboxylic acids and derivatives	Carbonyl compounds	116.0342366	86.891	115.0269	0.522590293	C4H5NO3	[M+H]+	0.063289417	MetaDNA	C01596	NULL	5280451	557-24-4
M113T388	Dihydrouracil	Nucleotide	Pyrimidine metabolism	Diazines	Pyrimidines and pyrimidine derivatives	112.9833767	387.9	114.0429	8.49817452	C4H6N2O2	[M-H]-	7.50E-07	BioDeepDB	C00429	HMDB0000076	649	504-07-4
M103T73_2	2-Ketobutyric acid	Carbohydrate	Propanoate metabolism	Keto acids and derivatives	Short-chain keto acids and derivatives	102.9703806	72.8659	102.0317	1.798105726	C4H6O3	[M+H]+	0.016987031	BioDeepDB	C00109	HMDB0000005	58	600-18-0
M85T92	Acetoacetic acid	Lipid	Synthesis and degradation of ketone bodies	Keto acids and derivatives	Short-chain keto acids and derivatives	85.02879791	91.9438	102.0317	0.182536494	C4H6O3	[M+H-H2O]+	4.31E-17	BioDeepDB	C00164	HMDB0000060	96	541-50-4 / 141-81-1
M117T291_2	Succinic acid	Carbohydrate	Citrate cycle (TCA cycle)	Carboxylic acids and derivatives	Dicarboxylic acids and derivatives	117.0172857	290.901	118.0266	6.118030509	C4H6O4	[M-H]-	0.008702913	BioDeepDB	C00042	HMDB0000254	1110	110-15-6
M133T244	D-Malic acid	Carbohydrate	Butanoate metabolism	Fatty Acyls	Fatty acids and conjugates	133.0132119	243.77	134.0215	7.428469156	C4H6O5	[M-H]-	4.11E-10	BioDeepDB	C00497	HMDB0031518	92824	636-61-3
M131T69	Tartaric acid	Carbohydrate	Glyoxylate and dicarboxylate metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	130.9967867	69.26005	150.0164	9.338148824	C4H6O6	[M-H2O-H]-	3.69E-06	BioDeepDB	C00898	HMDB0000956	444305	87-69-4/526-83-0
M113T112	Creatinine	Amino acid	Arginine and proline metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	112.984537	111.796	113.0589	1.164110191	C4H7N3O	[M]-	1.18E-08	BioDeepDB	C00791	HMDB0000562	588	60-27-5
M134T87	L-Aspartic acid	Amino acid	Alanine, aspartate and glutamate metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	134.044513	86.9514	133.0375	1.467235261	C4H7NO4	[M+H]+	6.79E-22	BioDeepDB	C00049	HMDB0000191	5960	56-84-8
M133T86	L-Asparagine	Amino acid	Alanine, aspartate and glutamate metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	133.0605454	85.8121	132.0535	1.733182187	C4H8N2O3	[M+H]+	1.16E-15	BioDeepDB	C00152	HMDB0000168	6267	70-47-3
M104T150	2-Hydroxybutyric acid	Lipid	Hydroxy fatty acids	Hydroxy acids and derivatives	Alpha hydroxy acids and derivatives	104.0529445	149.508	104.0473	2.34878225	C4H8O3	[M]+	9.46E-06	BioDeepDB	C05984	HMDB0000008	440864	600-15-7 / 3347-90-8
M104T126	4-Hydroxybutanoic acid	Carbohydrate	Butanoate metabolism	NULL	NULL	104.0529445	126.212	104.0473	2.966619768	C4H8O3	[M]+	0.001782335	BioDeepDB	C00989	NULL	10413	591-81-1
M103T260	(R)-3-Hydroxybutyric acid	Carbohydrate	Butanoate metabolism	Hydroxy acids and derivatives	Beta hydroxy acids and derivatives	103.0373933	259.6825	104.0473	14.49735459	C4H8O3	[M-H]-	0.000700439	BioDeepDB	C01089	HMDB0000011	92135	625-72-9 / 300-85-6
M104T90_2	gamma-Aminobutyric acid	Amino acid	Alanine, aspartate and glutamate metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	104.0707699	89.5207	103.0633	0.029030736	C4H9NO2	[M+H]+	4.90E-10	BioDeepDB	C00334	HMDB0000112	119	1956/12/2
M120T88	L-Threonine	Amino acid	Glycine, serine and threonine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	120.0655295	88.3207	119.0582	0.445672036	C4H9NO3	[M+H]+	2.83E-36	BioDeepDB	C00188	HMDB0000167	6288	72-19-5
M147T87	L-Glutamine	Amino acid	D-Glutamine and D-glutamate metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	147.0746104	86.9674	146.0691	12.0049059	C5H10N2O3	[M+H]+	5.12E-09	BioDeepDB	C00064	HMDB0000641	5961	56-85-9
M150T101	D-Xylose	Carbohydrate	Pentose and glucuronate interconversions	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	150.0472044	101.456	150.0528	5.30872532	C5H10O5	[M]-	6.54E-14	BioDeepDB	C00181	HMDB0000098	135191	58-86-6
M149T414	L-Arabinose	Carbohydrate	Pentose and glucuronate interconversions	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	149.0433771	414.414	150.0528	14.24349157	C5H10O5	[M-H]-	3.25E-05	BioDeepDB	C00259	HMDB0000646	439195	5328-37-0/147-81-9/87-72-9
M131T225	L-Ribulose	Carbohydrate	Pentose and glucuronate interconversions	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	131.0324647	225.114	150.0528	14.84615758	C5H10O5	[M-H2O-H]-	0.01085222	BioDeepDB	C00310	HMDB0003371	439204	2042-27-5/551-84-8
M147T136	L-Arabinonate	Cofactors and Vitamins	Ascorbate and aldarate metabolism	Carboxylic acids and derivatives	Alcohols and polyols	147.0275267	136.205	166.0477	12.12913142	C5H10O6	[M-H2O-H]-	0.028423309	MetaDNA	C00545	NULL	6602426	608-53-7
M147T437	L-Xylonate	Carbohydrate	Pentose and glucuronate interconversions	Carboxylic acids and derivatives	Alcohols and polyols	147.027834	436.538	166.0477	10.03886451	C5H10O6	[M-H2O-H]-	4.59E-05	MetaDNA	C05411	HMDB0060256	6971043	NULL
M147T772	L-Lyxonate	Carbohydrate	Pentose and glucuronate interconversions	Carboxylic acids and derivatives	Alcohols and polyols	147.0275201	771.5555	166.0477	12.17410197	C5H10O6	[M-H2O-H]-	0.064691963	MetaDNA	C05412	NULL	644110	4172-43-4
M86T241	Piperidine	Unknow	Unknow	Piperidines	NULL	86.09639769	240.764	85.0891	0.251953608	C5H11N	[M+H]+	3.20E-13	BioDeepDB	C01746	HMDB0034301	8082	110-89-4
M118T104	L-Valine	Amino acid	Valine, leucine and isoleucine degradation	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	118.085853	104.1	117.079	3.581883106	C5H11NO2	[M+H]+	7.72E-11	BioDeepDB	C00183	HMDB0000883	6287	72-18-4
M118T285	Betaine	Amino acid	Glycine, serine and threonine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	118.0855048	284.6405	117.079	6.530930476	C5H11NO2	[M+H]+	0.002981009	BioDeepDB	C00719	HMDB0000043	247	107-43-7 / 590-46-5
M150T149	L-Methionine	Amino acid	Cysteine and methionine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	150.0574418	149.354	149.051	4.032594829	C5H11NO2S	[M+H]+	0.000124034	BioDeepDB	C00073	HMDB0000696	6137	63-68-3
M166T91	L-Methionine S-oxide	Amino acid	Cysteine and methionine metabolism	Endogenous Metabolites	NULL	166.0538077	90.8789	165.046	3.201673689	C5H11NO3S	[M+H]+	4.10E-06	BioDeepDB	C02989	NULL	158980	3226-65-1
M309T789	Ribose 1,5-bisphosphate	Carbohydrate	Pentose phosphate pathway	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	309.1722036	788.9165	309.9855	6.241463574	C5H12O11P2	[M-H]-	0.004467057	BioDeepDB	C01151	HMDB0011688	14035695	14689-84-0
M153T94	D-Arabitol	Carbohydrate	Pentose and glucuronate interconversions	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	153.0754764	94.42325	152.0685	1.957383339	C5H12O5	[M+H]+	1.03E-12	BioDeepDB	C01904	HMDB0000568	94154	488-82-4
M184T87	Phosphorylcholine	Lipid	GlycerophosphoLipid	Organonitrogen compounds	Quaternary ammonium salts	184.0720696	86.7815	184.0739	4.795306751	C5H15NO4P	[M+H]+	1.82E-17	BioDeepDB	C00588	HMDB0001565	1014	3616-04-4 / 107-73-3
M137T163	Hypoxanthine	Nucleotide	Purine metabolism	Imidazopyrimidines	Purines and purine derivatives	137.0454369	163.25	136.0385	2.474071721	C5H4N4O	[M+H]+	1.76E-06	BioDeepDB	C00262	HMDB0000157	135398638	68-94-0
M153T302_1	Xanthine	Nucleotide	Purine metabolism	Azacyclic compounds	Imidazoles	153.0403625	302.316	152.0334	2.048342037	C5H4N4O2	[M+H]+	0.000359406	MetaDNA	C00385	HMDB0000292	1188	69-89-6
M169T153	Uric acid	Nucleotide	Purine metabolism	Imidazopyrimidines	Purines and purine derivatives	169.0352665	153.263	168.0283	1.83081182	C5H4N4O3	[M+H]+	0.006481941	BioDeepDB	C00366	HMDB0000289	1175	69-93-2
M134T304	Adenine	Nucleotide	Purine metabolism	Imidazopyrimidines	Purines and purine derivatives	134.0452654	303.729	135.0545	5.925441839	C5H5N5	[M-H]-	0.000225271	BioDeepDB	C00147	HMDB0000034	190	73-24-5
M152T147_1	Guanine	Nucleotide	Purine metabolism	Imidazopyrimidines	Purines and purine derivatives	152.0551898	146.657	151.0494	9.773815465	C5H5N5O	[M+H]+	2.85E-06	BioDeepDB	C00242	HMDB0000132	135398634	73-40-5
M111T812	Pyrrole-2-carboxylic acid	Amino acid	Arginine and proline metabolism	Pyrroles	Pyrrole carboxylic acids and derivatives	111.0201226	811.9195	111.032	1.064767704	C5H5NO2	[M]+	4.08E-06	BioDeepDB	C05942	HMDB0004230	12473	634-97-9
M127T345	Thymine	Nucleotide	Pyrimidine metabolism	Diazines	Pyrimidines and pyrimidine derivatives	127.0504325	345.019	126.0429	1.826351493	C5H6N2O2	[M+H]+	2.87E-24	BioDeepDB	C00178	HMDB0000262	1135	65-71-4
M159T229	4,5-Dihydroorotic acid	Nucleotide	Pyrimidine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	158.9608419	228.674	158.0328	2.329094855	C5H6N2O4	[M+H]+	0.020382398	BioDeepDB	C00337	HMDB0000528	439216	155-54-4 / 5988-19-2
M111T83	Itaconic acid	Carbohydrate	C5-Branched dibasic acid metabolism	Carboxylic acids and derivatives	Carbonyl compounds	111.0067251	83.0069	130.0266	13.37609262	C5H6O4	[M-H2O-H]-	0.057259706	MetaDNA	C00490	HMDB0002092	811	97-65-4/2964-00-3
M129T650	Oxoglutaric acid	Carbohydrate	Citrate cycle (TCA cycle)	Keto acids and derivatives	Gamma-keto acids and derivatives	129.1271594	649.556	146.0215	4.665187267	C5H6O5	[M+H-H2O]+	0.000397738	BioDeepDB	C00026	HMDB0000208	51	328-50-7 / 64-15-3
M147T161	Methyloxaloacetate	Carbohydrate	C5-Branched dibasic acid metabolism	NULL	NULL	147.0284923	161.478	146.0215	1.431911351	C5H6O5	[M+H]+	8.42E-05	BioDeepDB	C06030	NULL	440890	NULL
M130T161_2	Pyroglutamic acid	Amino acid	Glutathione metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	130.0491895	160.5205	129.0426	5.219871356	C5H7NO3	[M+H]+	0.002996102	BioDeepDB	C01879	HMDB0000267	7405	98-79-3
M129T278	2-Dehydro-3-deoxy-L-arabinonate	Cofactors and Vitamins	Ascorbate and aldarate metabolism	Carboxylic acids and derivatives	Alcohols and polyols	129.0181256	277.548	148.0372	5.304660344	C5H8O5	[M-H2O-H]-	0.018504281	MetaDNA	C00684	NULL	192781	NULL
M146T80	L-Glutamic acid	Amino acid	Alanine, aspartate and glutamate metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	146.044146	80.4844	147.0532	4.999274473	C5H9NO4	[M-H]-	3.29E-16	BioDeepDB	C00025	HMDB0000148	33032	56-86-0
M143T100	Ectoine	Amino acid	Glycine, serine and threonine metabolism	NULL	NULL	143.0806758	99.8277	142.0742	5.107131085	C6H10N2O2	[M+H]+	0.000234064	BioDeepDB	C06231	NULL	126041	96702-03-3
M219T211	4-Amino-2-methyl-5-(phosphooxymethyl)pyrimidine	Cofactors and Vitamins	Thiamine metabolism	NULL	NULL	219.0492021	210.907	219.0409	4.041351826	C6H10N3O4P	[M]+	0.002345841	BioDeepDB	C04556	NULL	216	945-94-8
M146T403	2-Dehydropantoate	Cofactors and Vitamins	Pantothenate and CoA biosynthesis	NULL	NULL	146.0589512	402.834	146.0579	6.900336216	C6H10O4	[M]+	6.14E-05	BioDeepDB	C00966	NULL	38	470-30-4
M163T533	2-Hydroxy-2-ethylsuccinic acid	Carbohydrate	Pyruvate metabolism	Carboxylic acids and derivatives	Alcohols and polyols	163.0598525	532.54	162.0528	1.370662344	C6H10O5	[M+H]+	0.008626228	MetaDNA	C02488	HMDB0059758	439736	NULL
M177T718	2,4,6/3,5-Pentahydroxycyclohexanone	Carbohydrate	Inositol phosphate metabolism	Organic oxides	Alcohols and polyols	177.0381247	717.998	178.0477	12.98728756	C6H10O6	[M-H]-	0.106772348	MetaDNA	C00691	NULL	439294	488-64-2
M177T92	Gluconolactone	Carbohydrate	Pentose phosphate pathway	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	177.0396667	92.3207	178.0477	4.27741548	C6H10O6	[M-H]-	5.81E-08	BioDeepDB	C00198	HMDB0000150	7027	90-80-2
M193T291	D-Glucuronic acid	Carbohydrate	Pentose and glucuronate interconversions	Carboxylic acids and derivatives	Alcohols and polyols	193.0331515	291.137	194.0427	11.77235738	C6H10O7	[M-H]-	0.003307881	MetaDNA	C00191	HMDB0000127	94715	6556-12-3/528-16-5
M193T838	D-Tagaturonate	Carbohydrate	Pentose and glucuronate interconversions	Carboxylic acids and derivatives	Alcohols and polyols	193.0333939	837.907	194.0427	10.51656153	C6H10O7	[M-H]-	0.029929448	MetaDNA	C00558	NULL	439264	3470-36-8
M130T87	Pipecolic acid	Amino acid	Lysine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	130.0489824	86.9791	129.079	12.44998843	C6H11NO2	[M+H]+	1.67E-08	BioDeepDB	C00408	HMDB0000070	439227	535-75-1 / 3105-95-1
M162T98	Aminoadipic acid	Amino acid	Lysine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	162.075442	98.3498	161.0688	3.562950487	C6H11NO4	[M+H]+	0.000466918	BioDeepDB	C00956	HMDB0000510	92136	542-32-5 / 1118-90-7
M239T480	L-Cystine	Amino acid	Cysteine and methionine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	239.1283091	479.693	240.0238	1.778253016	C6H12N2O4S2	[M-H]-	4.61E-05	BioDeepDB	C00491	HMDB0000192	67678	56-89-3
M181T791	D-Fructose	Carbohydrate	Fructose and mannose metabolism	NULL	NULL	181.0139822	791.248	180.0634	0.028475231	C6H12O6	[M+H]+	4.32E-09	BioDeepDB	C00095	NULL	439163	57-48-7
M181T88	myo-Inositol	Carbohydrate	Inositol phosphate metabolism	Organooxygen compounds	Alcohols and polyols	181.0701056	88.2844	180.0634	3.150337872	C6H12O6	[M+H]+	0.004524648	BioDeepDB	C00137	HMDB0000211	892	87-89-8 / 87-9-8
M163T571	Alpha-D-Glucose	Carbohydrate	Glycolysis / Gluconeogenesis	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	163.0596442	571.0675	180.0634	5.861853795	C6H12O6	[M+H-H2O]+	4.26E-07	BioDeepDB	C00267	HMDB0003345	79025	492-62-6
M177T589	L-Galactonate	Carbohydrate	Pentose and glucuronate interconversions	Carboxylic acids and derivatives	Alcohols and polyols	177.0381114	588.726	196.0583	10.15901883	C6H12O7	[M-H2O-H]-	0.090644885	MetaDNA	C15930	NULL	12310779	NULL
M195T328	Gluconic acid	Carbohydrate	Pentose phosphate pathway	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	195.049283	327.693	196.0583	4.813655568	C6H12O7	[M-H]-	1.67E-10	BioDeepDB	C00257	HMDB0000625	10690	526-95-4
M177T688	Gulonic acid	Carbohydrate	Pentose and glucuronate interconversions	Hydroxy acids and derivatives	Medium-chain hydroxy acids and derivatives	177.038453	687.827	196.0583	8.229722465	C6H12O7	[M-H2O-H]-	0.003918526	BioDeepDB	C00800	HMDB0003290	6857417	20246-53-1/526-97-6
M176T91	Citrulline	Amino acid	Arginine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	176.1027056	90.67985	175.0957	1.535611336	C6H13N3O3	[M+H]+	0.000333722	BioDeepDB	C00327	HMDB0000904	9750	372-75-8
M132T601	L-Isoleucine	Amino acid	Valine, leucine and isoleucine degradation	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	132.1024909	600.677	131.0946	1.354918797	C6H13NO2	[M+H]+	0.000931906	BioDeepDB	C00407	HMDB0000172	6306	73-32-5
M132T241_1	L-Leucine	Amino acid	Valine, leucine and isoleucine degradation	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	132.05935	240.7695	131.0946	11.25866584	C6H13NO2	[M+H]+	1.48E-09	BioDeepDB	C00123	HMDB0000687	6106	61-90-5
M180T331	Kanosamine	Lipid	Biosynthesis of ansamycins	Endogenous Metabolites	NULL	180.0870629	331.051	179.0794	2.148301615	C6H13NO5	[M+H]+	0.000226039	BioDeepDB	C12212	NULL	443709	NULL
M196T446	2-Amino-2-deoxy-D-gluconate	Carbohydrate	Pentose phosphate pathway	NULL	NULL	196.0961763	446.247	195.0743	3.860224908	C6H13NO6	[M+H]+	3.17E-06	BioDeepDB	C03752	NULL	73563	3646-68-2
M131T101	N-Acetylputrescine	Amino acid	Arginine and proline metabolism	Carboximidic acids and derivatives	Carboximidic acids	131.117217	100.674	130.1106	1.171695667	C6H14N2O	[M+H]+	2.04E-11	BioDeepDB	C02714	HMDB0002064	122356	18233-70-0/5699-41-2
M147T77	L-Lysine	Amino acid	Lysine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	147.1124275	76.8453	146.1055	2.369209971	C6H14N2O2	[M+H]+	1.10E-10	BioDeepDB	C00047	HMDB0000182	5962	56-87-1
M175T85_2	L-Arginine	Amino acid	Arginine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	175.1185864	84.5939	174.1117	2.082603763	C6H14N4O2	[M+H]+	4.93E-22	BioDeepDB	C00062	HMDB0000517	6322	74-79-3
M183T109	Mannitol	Carbohydrate	Fructose and mannose metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	182.9848994	108.646	182.079	0.013715596	C6H14O6	[M+H]+	1.05E-08	BioDeepDB	C00392	HMDB0000765	6251	69-65-8
M183T442	Sorbitol	Carbohydrate	Fructose and mannose metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	182.9848715	442.424	182.079	0.070902583	C6H14O6	[M+H]+	5.39E-11	BioDeepDB	C00794	HMDB0000247	5780	50-70-4
M122T214	Nicotinic acid	Cofactors and Vitamins	Nicotinate and nicotinamide metabolism	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives	122.0227745	213.89	123.032	6.062451474	C6H5NO2	[M-H]-	1.10E-08	BioDeepDB	C00253	HMDB0001488	938	59-67-6
M140T301	6-Hydroxynicotinic acid	Cofactors and Vitamins	Nicotinate and nicotinamide metabolism	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives	140.0338542	300.68	139.0269	0.835770926	C6H5NO3	[M+H]+	1.58E-06	BioDeepDB	C01020	HMDB0002658	72924	5006-66-6
M137T174	Urocanic acid	Amino acid	Histidine metabolism	Azoles	Imidazoles	137.0335355	173.6835	138.0429	7.819364047	C6H6N2O2	[M-H]-	0.00075004	BioDeepDB	C00785	HMDB0000301	736715	104-98-3
M110T737	Hydroquinone	Xenobiotics	Chlorocyclohexane and chlorobenzene degradation	Phenols	Benzenediols	110.0195176	736.652	110.0368	5.773684794	C6H6O2	[M]+	4.33E-11	BioDeepDB	C00530	HMDB0002434	785	123-31-9
M175T161	cis-Aconitic acid	Carbohydrate	Citrate cycle (TCA cycle)	Carboxylic acids and derivatives	Tricarboxylic acids and derivatives	175.0230815	161.478	174.0164	0.762759031	C6H6O6	[M+H]+	4.23E-19	BioDeepDB	C00417	HMDB0000072	643757	585-84-2 / 499-12-7
M173T123	Dehydroascorbate	Cofactors and Vitamins	Ascorbate and aldarate metabolism	NULL	NULL	173.0074786	122.838	174.0164	2.018268776	C6H6O6	[M-H]-	6.99E-11	BioDeepDB	C05422	NULL	440667	490-83-5
M177T147_1	Ascorbate	Cofactors and Vitamins	Ascorbate and aldarate metabolism	NULL	NULL	177.0389765	146.617	176.0321	1.26172729	C6H8O6	[M+H]+	2.30E-18	BioDeepDB	C00072	NULL	54670067	50-81-7
M191T71_1	Citric acid	Carbohydrate	Citrate cycle (TCA cycle)	Carboxylic acids and derivatives	Tricarboxylic acids and derivatives	190.945519	70.7171	192.027	3.079090524	C6H8O7	[M-H]-	1.59E-15	BioDeepDB	C00158	HMDB0000094	311	77-92-9 / 126-44-3
M191T447	Isocitric acid	Carbohydrate	Citrate cycle (TCA cycle)	Carboxylic acids and derivatives	Tricarboxylic acids and derivatives	191.0179556	446.7095	192.027	9.132072032	C6H8O7	[M-H]-	5.86E-06	BioDeepDB	C00311	HMDB0000193	1198	320-77-4
M156T78	L-Histidine	Amino acid	Histidine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	156.0763395	77.7635	155.0695	2.796533064	C6H9N3O2	[M+H]+	4.50E-21	BioDeepDB	C00135	HMDB0000177	6274	71-00-1
M219T99	gamma-Glutamylalanine	Amino acid	Glutathione metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	219.0967592	99.3424	NULL	2.849304286	C7H11N2O5R	[M+H]+	0.004826384	BioDeepDB	C03740	HMDB0006248	NULL	5875-41-2
M170T375	1-Methylhistidine	Amino acid	Histidine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	169.9768641	374.7	169.0851	3.522000227	C7H11N3O2	[M+H]+	0.014816486	BioDeepDB	C01152	HMDB0000001	64969	332-80-9 / 368-16-1
M174T570	N-Acetyl-L-glutamate 5-semialdehyde	Amino acid	Arginine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	174.0755305	569.5715	173.0688	3.133780377	C7H11NO4	[M+H]+	0.065346696	MetaDNA	C01250	HMDB0006488	192878	13074-21-0
M160T230	Pimelic acid	Cofactors and Vitamins	Biotin metabolism	Fatty Acyls	Fatty acids and conjugates	159.9686673	230.426	160.0736	2.901931309	C7H12O4	[M]+	0.00054826	BioDeepDB	C02656	HMDB0000857	385	111-16-0
M191T82_2	Quinate	Amino acid	Phenylalanine, tyrosine and tryptophan biosynthesis	NULL	NULL	191.0536376	82.1796	192.0634	8.784490704	C7H12O6	[M-H]-	1.06E-11	BioDeepDB	C00296	NULL	6508	77-95-2
M175T101	N-Acetylornithine	Amino acid	Arginine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	175.1071317	100.653	174.1004	1.586612991	C7H14N2O3	[M+H]+	0.012985734	BioDeepDB	C00437	HMDB0003357	439232	6205-08-9 / 2185-16-2
M190T333	Diaminopimelic acid	Amino acid	Lysine biosynthesis	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	190.1070087	332.908	190.0954	0.973792541	C7H14N2O4	[M]+	0.000111282	BioDeepDB	C00666	HMDB0001370	439283	583-93-7 / 14289-34-0 / NA
M177T63	Methyl beta-D-galactoside	Unknow	Unknow	NULL	NULL	176.9713913	63.46845	194.079	1.888406593	C7H14O6	[M+H-H2O]+	4.83E-09	BioDeepDB	C03619	NULL	94214	1824-94-8
M121T327	4-Hydroxybenzoic acid	Xenobiotics	Benzoate degradation	Benzene and substituted derivatives	Benzoic acids and derivatives	121.0282104	326.5545	138.0317	4.56452253	C7H6O3	[M+H-H2O]+	0.00327892	BioDeepDB	C00156	HMDB0000500	135	99-96-7 / 456-23-5
M139T748	Salicylic acid	Xenobiotics	Naphthalene degradation	Benzene and substituted derivatives	Benzoic acids and derivatives	139.1118253	747.595	138.0317	0.831447886	C7H6O3	[M+H]+	2.36E-06	BioDeepDB	C00805	HMDB0001895	338	69-72-7
M137T164	3-Hydroxybenzoic acid	Xenobiotics	Benzoate degradation	Benzene and substituted derivatives	Benzoic acids and derivatives	137.0233463	164.204	138.0317	2.847900592	C7H6O3	[M-H]-	4.35E-17	BioDeepDB	C00587	HMDB0002466	7420	1999/6/9
M153T224	Gentisic acid	Amino acid	Tyrosine metabolism	Benzene and substituted derivatives	Benzoic acids and derivatives	153.0181276	224.14	154.0266	1.229957227	C7H6O4	[M-H]-	1.31E-30	BioDeepDB	C00628	HMDB0000152	3469	490-79-9
M153T84	Protocatechuic acid	Xenobiotics	Benzoate degradation	Benzene and substituted derivatives	Benzoic acids and derivatives	153.0176492	83.8439	154.0266	3.579063239	C7H6O4	[M-H]-	0.001393404	BioDeepDB	C00230	HMDB0001856	72	99-50-3
M137T143	2-Aminobenzoic acid	Amino acid	Tryptophan metabolism	Benzene and substituted derivatives	Benzoic acids and derivatives	136.9530104	142.799	137.0477	1.653798046	C7H7NO2	[M]+	5.55E-11	BioDeepDB	C00108	HMDB0001123	227	118-92-3
M138T152	p-Aminobenzoic acid	Cofactors and Vitamins	Folate biosynthesis	Benzene and substituted derivatives	Benzoic acids and derivatives	138.0544446	152.438	137.0477	2.20162856	C7H7NO2	[M+H]+	0.038927749	BioDeepDB	C00568	HMDB0001392	978	150-13-0 / 2906-28-7
M152T382	3-Hydroxyanthranilic acid	Amino acid	Tryptophan metabolism	Benzene and substituted derivatives	Benzoic acids and derivatives	152.033594	382.103	153.0426	11.33343502	C7H7NO3	[M-H]-	0.00051332	BioDeepDB	C00632	HMDB0001476	86	548-93-6
M195T37_2	1,7-Dimethyluric acid	Xenobiotics	Caffeine metabolism	Azacyclic compounds	Imidazoles	195.0495778	37.34575	196.0596	14.07915382	C7H8N4O3	[M-H]-	0.025990705	MetaDNA	C16356	HMDB0011103	91611	33868-03-0
M195T61_2	3,7-Dimethyluric acid	Xenobiotics	Caffeine metabolism	Imidazopyrimidines	Purines and purine derivatives	195.0499464	61.1584	196.0596	12.18980315	C7H8N4O3	[M-H]-	2.56E-05	BioDeepDB	C16360	HMDB0001982	83126	13087-49-5
M173T114	3-Dehydroshikimate	Amino acid	Phenylalanine, tyrosine and tryptophan biosynthesis	NULL	NULL	172.9765327	114.449	172.0372	4.053471549	C7H8O5	[M+H]+	0.004078003	BioDeepDB	C02637	NULL	439774	2922-42-1
M189T112	(Z)-But-1-ene-1,2,4-tricarboxylate	Amino acid	Lysine biosynthesis	Carboxylic acids and derivatives	Tricarboxylic acids and derivatives	189.0387786	112.466	188.0321	3.160350329	C7H8O6	[M+H]+	0.000892938	BioDeepDB	C04002	HMDB0060320	5280640	NULL
M105T384	2-Phenylethanol	Amino acid	Phenylalanine metabolism	Benzene and substituted derivatives	NULL	105.0699781	384.3295	122.0732	0.015312871	C8H10O	[M+H-H2O]+	3.76E-43	BioDeepDB	C05853	HMDB0033944	6054	1960/12/8
M121T236	Tyrosol	Amino acid	Tyrosine metabolism	Phenols	Tyrosols and derivatives	121.0648369	236.229	138.0681	1.682683579	C8H10O2	[M+H-H2O]+	8.62E-07	BioDeepDB	C06044	HMDB0004284	10393	501-94-0
M121T503	Phenylethylamine	Amino acid	Phenylalanine metabolism	Benzene and substituted derivatives	Phenethylamines	121.0274676	503.26	121.0891	5.028741477	C8H11N	[M]-	1.88E-11	BioDeepDB	C05332	HMDB0012275	1001	64-04-0
M138T236	Tyramine	Amino acid	Tyrosine metabolism	Benzene and substituted derivatives	Phenethylamines	138.0914102	236.191	137.0841	0.247860008	C8H11NO	[M+H]+	1.21E-11	BioDeepDB	C00483	HMDB0000306	5610	51-67-2
M170T35_1	Norepinephrine	Amino acid	Tyrosine metabolism	Phenols	Benzenediols	169.9756616	34.7597	169.0739	10.09474406	C8H11NO3	[M+H]+	9.02E-06	BioDeepDB	C00547	HMDB0000216	439260	51-41-2
M170T104	Pyridoxine	Cofactors and Vitamins	Vitamin B6 metabolism	Pyridines and derivatives	Pyridoxines	170.0809535	104.387	169.0739	0.038687001	C8H11NO3	[M+H]+	4.27E-14	BioDeepDB	C00314	HMDB0000239	1054	65-23-6
M199T488	gamma-Glutamyl-beta-aminopropiononitrile	Amino acid	CyanoAmino acid	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	199.0960532	488.2535	199.0957	1.773799372	C8H13N3O3	[M]+	0.035443342	BioDeepDB	C06114	HMDB0060477	440920	NULL
M222T98	N-Acetyl-D-glucosamine	Carbohydrate	Amino sugar and nucleotide sugar metabolism	Organooxygen compounds	Carbohydrates and carbohydrate conjugates	222.0966486	98.2484	221.0899	2.37468034	C8H15NO6	[M+H]+	0.000202687	BioDeepDB	C00140	HMDB0000215	439174	7512-17-6
M258T88	Glycerophosphocholine	Lipid	GlycerophosphoLipid	Glycerophospholipids	Glycerophosphocholines	258.1087435	88.2844	258.1106	3.905496545	C8H21NO6P	[M]+	8.98E-10	BioDeepDB	C00670	HMDB0000086	439285	28319-77-9
M118T403	Indole	Amino acid	Tryptophan metabolism	Indoles and derivatives	Indoles	118.0654897	402.985	117.0578	0.040373059	C8H7N	[M+H]+	3.66E-13	BioDeepDB	C00463	HMDB0000738	798	120-72-9
M166T308	Formylanthranilic acid	Amino acid	Tryptophan metabolism	Benzene and substituted derivatives	Benzoic acids and derivatives	166.0497877	308.328	165.0426	0.102516975	C8H7NO3	[M+H]+	5.59E-14	BioDeepDB	C05653	HMDB0004089	101399	3342-77-6
M137T437	Phenylacetic acid	Amino acid	Phenylalanine metabolism	Benzene and substituted derivatives	NULL	137.1325327	436.549	136.0524	2.17607457	C8H8O2	[M+H]+	7.66E-13	BioDeepDB	C07086	HMDB0000209	999	103-82-2
M137T166	4-Hydroxyphenylacetaldehyde	Amino acid	Tyrosine metabolism	Benzene and substituted derivatives	Phenylacetaldehydes	137.0592391	165.903	136.0524	3.187985954	C8H8O2	[M+H]+	2.94E-05	BioDeepDB	C03765	HMDB0003767	440113	7339-87-9
M136T216	2-Phenylacetamide	Amino acid	Phenylalanine metabolism	Benzene and substituted derivatives	Phenylacetamides	136.0750159	215.603	135.0684	4.851331796	C8H9NO	[M+H]+	4.78E-05	BioDeepDB	C02505	HMDB0010715	7680	103-81-1
M167T73	L-4-Hydroxyphenylglycine	Unknow	Unknow	NULL	NULL	167.0123603	72.8729	167.0582	3.098643538	C8H9NO3	[M]+	0.000288463	BioDeepDB	C12323	NULL	36143	32462-30-9
M168T101	3-Methoxyanthranilate	Amino acid	Tryptophan metabolism	Benzene and substituted derivatives	Benzoic acids and derivatives	168.0653675	101.491	167.0582	0.120143402	C8H9NO3	[M+H]+	1.40E-09	BioDeepDB	C05831	HMDB0060374	255720	3177-80-8
M183T275	4-Pyridoxic acid	Cofactors and Vitamins	Vitamin B6 metabolism	Pyridines and derivatives	Pyridinecarboxylic acids and derivatives	182.9846403	274.579	183.0532	3.923894845	C8H9NO4	[M]+	1.30E-12	BioDeepDB	C00847	HMDB0000017	6723	82-82-6
M134T91	Isochavicol	Unknow	Unknow	NULL	NULL	134.0809479	91.1849	134.0732	1.209729418	C9H10O	[M]+	0.008901217	BioDeepDB	C20464	NULL	5474441	20649-39-2 539-12-8
M135T605	Chavicol	Unknow	Unknow	Phenols	1-hydroxy-2-unsubstituted benzenoids	135.0804804	604.898	134.0732	0.032461515	C9H10O	[M+H]+	2.19E-10	BioDeepDB	C16930	HMDB0034107	68148	501-92-8
M166T221	D-Phenyllactic acid	Amino acid	Phenylalanine metabolism	Phenylpropanoic acids	NULL	166.0721358	221.327	166.063	0.544234863	C9H10O3	[M]+	0.000191546	BioDeepDB	C05607	HMDB0000563	643327	7326-19-4 / 20312-36-1
M197T765	Vanillylmandelic acid	Amino acid	Tyrosine metabolism	Phenols	Methoxyphenols	197.1166365	765.104	198.0528	5.891491532	C9H10O5	[M-H]-	4.79E-07	BioDeepDB	C05584	HMDB0000291	1245	1955/10/7
M221T293	Pyrimidodiazepine	Cofactors and Vitamins	Folate biosynthesis	NULL	NULL	221.0914145	293.221	221.0913	0.517756532	C9H11N5O2	[M]+	7.89E-06	BioDeepDB	C02587	NULL	135398683	NULL
M164T693	L-Phenylalanine	Amino acid	Phenylalanine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	164.0699903	693.316	165.079	10.43638631	C9H11NO2	[M-H]-	0.000146847	BioDeepDB	C00079	HMDB0000159	6140	63-91-2
M182T216	L-Tyrosine	Amino acid	Tyrosine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	182.080807	215.603	181.0739	2.02675405	C9H11NO3	[M+H]+	1.10E-19	BioDeepDB	C00082	HMDB0000158	6057	60-18-4
M198T159	L-Dopa	Amino acid	Tyrosine metabolism	Carboxylic acids and derivatives	Amino acids, peptides, and analogues	198.0756408	159.329	197.0688	1.193311601	C9H11NO4	[M+H]+	8.71E-14	BioDeepDB	C00355	HMDB0000181	6047	59-92-7
M228T832	Deoxyuridine	Nucleotide	Pyrimidine metabolism	Pyrimidine nucleosides	Pyrimidine 2'-deoxyribonucleosides	228.1953652	831.958	228.0746	1.486177468	C9H12N2O5	[M]+	1.56E-12	BioDeepDB	C00526	HMDB0000012	13712	951-78-0
M245T205	Uridine	Nucleotide	Pyrimidine metabolism	Pyrimidine nucleosides	NULL	245.0765888	205.164	244.0695	0.763995904	C9H12N2O6	[M+H]+	5.52E-13	BioDeepDB	C00299	HMDB0000296	6029	58-96-8
M304T101	2,3-Cyclic CMP	Nucleotide	Pyrimidine metabolism	NULL	NULL	304.0338113	101.439	305.0413	0.699523662	C9H12N3O7P	[M-H]-	3.11E-09	BioDeepDB	C02354	NULL	68934	633-90-9
M323T93	UMP	Nucleotide	Pyrimidine metabolism	Pyrimidine nucleotides	Pyrimidine ribonucleotides	323.0273968	93.2058	324.0359	3.724789507	C9H13N2O9P	[M-H]-	7.21E-08	BioDeepDB	C00105	HMDB0000288	6030	58-97-9
M244T101_1	Cytidine	Nucleotide	Pyrimidine metabolism	NULL	NULL	244.0924436	100.674	243.0855	1.361975165	C9H13N3O5	[M+H]+	9.70E-07	BioDeepDB	C00475	NULL	6175	65-46-3
M166T103	Normetanephrine	Amino acid	Tyrosine metabolism	Phenols	Methoxyphenols	166.0858921	102.601	183.0895	10.13995263	C9H13NO3	[M+H-H2O]+	0.001407345	BioDeepDB	C05589	HMDB0000819	688100	97-31-4
M231T150	N-Acetyl-L-2-amino-6-oxopimelate	Amino acid	Lysine biosynthesis	NULL	NULL	231.0964996	150.018	231.0743	1.538992744	C9H13NO6	[M]+	0.000103975	BioDeepDB	C05539	NULL	440719	NULL
M324T102	3-CMP	Nucleotide	Pyrimidine metabolism	Azacyclic compounds	Alcohols and polyols	324.0569189	101.588	323.0519	6.965173663	C9H14N3O8P	[M+H]+	0.047374174	MetaDNA	C05822	NULL	66535	84-52-6/63-37-6
M306T100	CMP	Nucleotide	Pyrimidine metabolism	Pyrimidine nucleotides	Pyrimidine ribonucleotides	306.0448396	100.426	323.0519	1.220604038	C9H14N3O8P	[M+H-H2O]+	3.69E-25	BioDeepDB	C00055	HMDB0000095	6131	63-37-6
M227T82	Carnosine	Peptide	Dipeptide derivative	Azacyclic compounds	Amines	227.1144106	81.8843	226.1066	2.354031636	C9H14N4O3	[M+H]+	0.001834848	MetaDNA	C00386	HMDB0000033	439224	305-84-0
M267T483	2-O-(alpha-D-Mannosyl)-D-glycerate	Carbohydrate	Fructose and mannose metabolism	Carboxylic acids and derivatives	Alcohols and polyols	267.0720223	482.67	268.0794	0.380617855	C9H16O9	[M-H]-	0.086342643	MetaDNA	C11544	NULL	5460194	NULL
M220T364	Pantothenic acid	Cofactors and Vitamins	Pantothenate and CoA biosynthesis	Alcohols and polyols	Polyols	220.1178209	364.372	219.1107	0.498752362	C9H17NO5	[M+H]+	3.87E-22	BioDeepDB	C00864	HMDB0000210	6613	79-83-4 / 20938-62-9 / 137-08-6
M253T211	Galactosylglycerol	Lipid	GlyceroLipid	Glycerolipids	Alcohols and polyols	253.0918348	210.519	254.1002	4.303643222	C9H18O8	[M-H]-	0.000136268	MetaDNA	C05401	HMDB0006790	16048618	16232-91-0
M217T333	beta-Alanyl-L-lysine	Amino acid	beta-Alanine metabolism	Peptidomimetics	Hybrid peptides	217.1539551	332.6405	217.1426	1.839580107	C9H19N3O3	[M]+	1.14E-13	BioDeepDB	C05341	HMDB0060442	440638	NULL
M245T490	beta-Alanyl-L-arginine	Amino acid	beta-Alanine metabolism	Peptidomimetics	Hybrid peptides	245.1485219	490.343	245.1488	1.134221727	C9H19N5O3	[M]+	0.000766026	BioDeepDB	C05340	HMDB0060441	440637	NULL
M147T216	Coumarin	Unknow	Unknow	Coumarins and derivatives	NULL	147.0433867	215.576	146.0368	3.877111409	C9H6O2	[M+H]+	0.014427022	BioDeepDB	C05851	HMDB0001218	323	91-64-5
M149T347	trans-Cinnamate	Amino acid	Phenylalanine metabolism	NULL	NULL	149.0594305	347.415	148.0524	1.557509298	C9H8O2	[M+H]+	0.044847139	BioDeepDB	C00423	NULL	444539	140-10-3
M164T474	4-Hydroxycinnamic acid	Xenobiotics	Food Component/Plant	Cinnamic acids and derivatives	Hydroxycinnamic acids and derivatives	164.0701021	474.048	164.0473	3.421287156	C9H8O3	[M]+	0.003462205	BioDeepDB	C00811	HMDB0002035	637542	7400-08-0 / 7400-08-0 501-98-4 / 501-98-4
M163T402	Phenylpyruvic acid	Amino acid	Phenylalanine metabolism	Benzene and substituted derivatives	Phenylpyruvic acid derivatives	163.0393173	402.312	164.0473	0.740475212	C9H8O3	[M-H]-	0.001409608	BioDeepDB	C00166	HMDB0000205	997	156-06-9
M181T193	2-Hydroxy-3-(4-hydroxyphenyl)propenoic acid	Amino acid	Tyrosine metabolism	Benzene and substituted derivatives	1-hydroxy-2-unsubstituted benzenoids	181.0521365	193.1995	180.0423	14.14254475	C9H8O4	[M+H]+	0.001341669	MetaDNA	C05350	HMDB0006915	636708	NULL
M132T403	3-Methylindole	Amino acid	Tryptophan Metabolism	Indoles and derivatives	Indoles	132.080496	402.841	131.0735	1.725485351	C9H9N	[M+H]+	8.27E-20	BioDeepDB	C08313	HMDB0000466	6736	83-34-1
M99T161	Hydrogen phosphate	Energy	Oxidative phosphorylation	Non-metal oxoanionic compounds	Non-metal phosphates	98.98445125	161.196	97.9769	0.73269901	H3PO4	[M+H]+	0.015897987	BioDeepDB	C00009	HMDB0000973	1004	14066-19-4 / 7664-38-2 / 14265-44-2

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；