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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 < 20ppm）,后根据MS/MS模式所得碎片信息在HumanMetabolome Database (HMDB) ( http://www.hmdb.ca)， Metlin ( http://metlin.scripps.edu )， massbank(http://www.massbank .jp/ )，LipidMaps(http://www.lipidmaps.org )， mzclound(https://www.mzcloud.org )，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

鉴定代谢物信号表：msms_Intensity.csv

msms_Intensity.csv 里面包含鉴定代谢物的质核比（mass to charge ratio, m/z）和保留时间（retention time,rt）及峰面积（intensity）等信息的数据矩阵。

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	mz	rt	ppm	exact_mass	formula	KEGG	library	posneg
Succinic acid semialdehyde	102.0342125	989.3855	0.246810402	102.0317	C4H6O3	C00232	BioDeepDB	[M]+
Valeric acid	102.1281491	109.3935	0.018016003	102.0681	C5H10O2	C00803	BioDeepDB	[M]+
2-Ketobutyric acid	102.9706441	80.4946	0.760450735	102.0317	C4H6O3	C00109	BioDeepDB	[M+H]+
Malonate	103.002424	83.12735	0.391198891	104.011	C3H4O4	C00383	BioDeepDB	[M-H]-
gamma-Aminobutyric acid	104.1073198	93.65875	0.614058907	103.0633	C4H9NO2	C00334	BioDeepDB	[M+H]+
Hydroquinone	110.0203119	1012.07	0.022284594	110.0368	C6H6O2	C00530	BioDeepDB	[M]+
Monoethyl Malonic acid	113.0225921	811.3195	11.29547621	132.0422587	C5H8O4	NULL	BioDeepDB	[M-H2O-H]-
Creatinine	113.0595475	87.33605	5.727070507	113.0589	C4H7N3O	C00791	BioDeepDB	[M]-
Ketoleucine	113.0602819	448.896	2.987319351	130.063	C6H10O3	C00233	BioDeepDB	[M+H-H2O]+
2-Heptanone	113.9636161	2.63271	3.2074133	114.1045	C7H14O	C08380	BioDeepDB	[M]+
Fumaric acid	115.0024142	96.75425	0.568276966	116.011	C4H4O4	C00122	BioDeepDB	[M-H]-
Maleic acid	115.0388112	108.253	0.327515146	116.011	C4H4O4	C01384	BioDeepDB	[M-H]-
L-Proline	116.071233	104.6945	0.675931426	115.0633	C5H9NO2	C00148	BioDeepDB	[M+H]+
Succinic acid	117.0181653	82.56215	0.041198843	118.0266	C4H6O4	C00042	BioDeepDB	[M-H]-
Betaine	118.0521128	98.24115	1.262102342	117.079	C5H11NO2	C00719	BioDeepDB	[M+H]+
Indole	118.0649305	414.031	1.232372724	117.0578	C8H7N	C00463	BioDeepDB	[M+H]+
L-Valine	118.0859744	840.4685	1.524564242	117.079	C5H11NO2	C00183	BioDeepDB	[M+H]+
L-Cysteine	120.9810956	80.4116	0.703936326	121.0197	C3H7NO2S	C00097	BioDeepDB	[M]+
4-Hydroxystyrene	121.0647222	398.032	0.444390397	120.0575	C8H8O	C05627	BioDeepDB	[M+H]+
Benzoate	123.0435673	607.201	4.134307962	122.0368	C7H6O2	C00180	BioDeepDB	[M+H]+
Niacinamide	123.0550317	162.889	1.985290619	122.048	C6H6N2O	C00153	BioDeepDB	[M+H]+
Nicotinic acid	124.0024856	154.4585	0.197341214	123.032	C6H5NO2	C00253	BioDeepDB	[M+H]+
3-Hydroxybenzyl Alcohol Glucoside	124.0871289	944.9455	0.115483927	124.0524	C7H8O2	C03351	BioDeepDB	[M]+
Taurine	126.0220287	108.366	0.418180857	125.0147	C2H7NO3S	C00245	BioDeepDB	[M+H]+
Trans-Cinnamate	128.9585488	95.8083	0.172060497	148.0524	C9H8O2	C00423	BioDeepDB	[M-H2O-H]-
Citraconic acid	129.0175447	82.3323	13.60512637	130.0266	C5H6O4	C02226	BioDeepDB	[M-H]-
Pyroglutamic acid	130.0498426	182.2685	0.256824609	129.0426	C5H7NO3	C01879	BioDeepDB	[M+H]+
Heptanoic acid	130.064872	373.5575	0.650944699	130.0994	C7H14O2	C17714	BioDeepDB	[M]+
Pipecolic acid	130.0860046	108.203	2.086312058	129.079	C6H11NO2	C00408	BioDeepDB	[M+H]+
Nipecotic acid	130.0860266	93.4955	1.752624828	129.0789786	C6H11NO2	NULL	BioDeepDB	[M+H]+
Quinoline	130.1593884	455.6145	3.479219829	129.0578	C9H7N	C06413	BioDeepDB	[M+H]+
Glutaric acid	131.0338212	86.52375	0.379839049	132.0423	C5H8O4	C00489	BioDeepDB	[M-H]-
L-Asparagine	132.0526323	246.1025	6.570864851	132.0535	C4H8N2O3	C00152	BioDeepDB	[M]+
Cinnamaldehyde	132.0655316	1009.21	0.037095395	132.0575	C9H8O	C00903	BioDeepDB	[M]+
cis-4-Hydroxy-L-Proline	132.1014725	103.584	3.453488666	131.0582	C5H9NO3	C01015	BioDeepDB	[M+H]+
L-Leucine	132.1015196	233.754	2.348158757	131.0946	C6H13NO2	C00123	BioDeepDB	[M+H]+
L-Malic acid	133.0130941	80.7092	1.705267091	134.0215	C4H6O5	C00149	BioDeepDB	[M-H]-
Adenine	134.0457102	310.06	2.607210477	135.0545	C5H5N5	C00147	BioDeepDB	[M-H]-
1,3-Dihydro-(2H)-Indol-2-One	134.0600289	818.108	0.215575069	133.0528	C8H7NO	C12312	BioDeepDB	[M+H]+
Threonic acid	135.0287219	88.86835	8.724810421	136.0372	C4H8O5	C01620	BioDeepDB	[M-H]-
Hypoxanthine	135.0301362	192.3705	0.212109539	136.0385	C5H4N4O	C00262	BioDeepDB	[M-H]-
Phenylacetic acid	137.0603224	396.291	4.7161716	136.0524	C8H8O2	C07086	BioDeepDB	[M+H]+
Salicylamide	138.0555487	353.0405	1.975291849	137.048	C7H7NO2	NULL	BioDeepDB	[M+H]+
Tyramine	138.0916064	354.2015	0.609618537	137.0841	C8H11NO	C00483	BioDeepDB	[M+H]+
Gentisate aldehyde	139.0390072	449.3585	0.051784029	138.0317	C7H6O3	C05585	BioDeepDB	[M+H]+
3,4-Dihydroxybenzaldehyde	139.0400213	441.575	7.345367114	138.0317	C7H6O3	C16700	BioDeepDB	[M+H]+
Ectoine	143.0812486	106.991	1.589306791	142.0742	C6H10N2O2	C06231	BioDeepDB	[M+H]+
Anabasine	144.9815371	883.047	5.89218075	162.1157	C10H14N2	C06180	BioDeepDB	[M+H-H2O]+
L-2-Hydroxyglutaric acid	147.0288749	107.5395	7.135333115	148.0372	C5H8O5	C03196	BioDeepDB	[M-H]-
Oxoglutaric acid	147.030861	80.2336	0.302805899	146.0215	C5H6O5	C00026	BioDeepDB	[M+H]+
L-4-Hydroxyglutamate semialdehyde	147.0554023	320.718	14.97621269	147.0532	C5H9NO4	C05938	MetaDNA	[M]-
L-Lysine	147.0651525	97.6449	3.611433647	146.1055	C6H14N2O2	C00047	BioDeepDB	[M+H]+
L-Glutamic acid	148.0602341	97.09425	0.051325186	147.0532	C5H9NO4	C00025	BioDeepDB	[M+H]+
2-Carboxybenzaldehyde	149.0228312	521.9105	10.64838178	150.0317	C8H6O3	C03057	BioDeepDB	[M-H]-
3,4-Dihydro-2H-1-Benzopyran-2-One	149.0597303	378.193	0.166403092	148.0524	C9H8O2	C02274	BioDeepDB	[M+H]+
Estragole	149.096132	387.9185	0.214626628	148.0888	C10H12O	C10452	BioDeepDB	[M+H]+
Triethanolamine	150.1124938	93.0611	0.118577738	149.1052	C6H15NO3	C06771	BioDeepDB	[M+H]+
D-Ribose	151.034209	80.12045	4.91527922	150.0528	C5H10O5	C00121	BioDeepDB	[M+H]+
D-Lyxose	151.0356345	987.4365	5.692164831	150.0528	C5H10O5	C00476	BioDeepDB	[M+H]+
2,4-Dihydroxyacetophenone	151.0387441	621.674	0.227907754	152.0473	C8H8O3	C03663	BioDeepDB	[M-H]-
D-Arabinose	151.0961936	613.204	0.086468353	150.0528	C5H10O5	C00216	BioDeepDB	[M+H]+
3-Hydroxyanthranilic acid	152.0341567	146.8705	0.491698337	153.0426	C7H7NO3	C00632	BioDeepDB	[M-H]-
3-Amino-4-Hydroxybenzoate	152.034306	108.179	0.030490434	153.0426	C7H7NO3	C12115	BioDeepDB	[M-H]-
Resorcinol Monoacetate	152.9948703	1016.83	2.076459782	152.0473	C8H8O3	C12064	BioDeepDB	[M+H]+
D-Arabitol	153.0108754	1013.93	1.269502285	152.0685	C5H12O5	C01904	BioDeepDB	[M+H]+
2-Pyrocatechuic acid	153.0177748	215.463	3.354062661	154.0266	C7H6O4	C00196	BioDeepDB	[M-H]-
Protocatechuic acid	153.0195059	105.165	1.188737337	154.0266	C7H6O4	C00230	BioDeepDB	[M-H]-
Mandelic acid	153.0537563	378.8415	5.355634646	152.0473	C8H8O3	C01984	BioDeepDB	[M+H]+
Perillyl Alcohol	153.1265862	425.9605	5.11324814	152.1201	C10H16O	C02452	BioDeepDB	[M+H]+
2,3-Butanediol	154.9883639	397.4555	11.7080275	154.0122	C4H10O2S2	C00265	BioDeepDB	[M+H]+
4-Quinolinecarboxylic acid	155.9919551	1017.34	9.021790624	173.0477	C10H7NO2	C06414	BioDeepDB	[M+H-H2O]+
Uracil 5-Carboxylate	156.1202972	791.786	1.055299753	156.0171	C5H4N2O4	C03030	BioDeepDB	[M]+
Allantoin	157.0357283	102.185	6.277246654	158.044	C4H6N4O3	C01551	BioDeepDB	[M-H]-
3-Indoleacetonitrile	157.0856751	508.004	3.516023925	156.0687	C10H8N2	C02938	BioDeepDB	[M+H]+
Pelargonic acid	158.1543725	776.0035	5.011934419	158.1307	C9H18O2	C01601	BioDeepDB	[M]+
3,3-Dimethylglutaric acid	159.0652462	87.8531	6.524366729	160.07356	C7H12O4	NULL	BioDeepDB	[M-H]-
DL-b-Hydroxycaprylic acid	159.1016238	474.712	6.481392052	160.109931	C8H16O3	NULL	BioDeepDB	[M-H]-
Pimelic acid	159.9691477	118.929	0.10145877	160.0736	C7H12O4	C02656	BioDeepDB	[M]+
4-Hydroxycoumarin	161.0233345	347.121	6.617053381	162.0317	C9H6O3	C20414	BioDeepDB	[M-H]-
3-Hydroxymethylglutaric acid	161.0438109	88.19875	5.210724108	162.0528	C6H10O5	C03761	BioDeepDB	[M-H]-
Indole-3-Carboxylic acid	162.054955	577.688	0.00330752	161.0477	C9H7NO2	C19837	BioDeepDB	[M+H]+
L-Carnitine	162.112366	100.4385	0.008394505	161.1052	C7H15NO3	C00318	BioDeepDB	[M+H]+
4-Hydroxycinnamic acid	163.039713	313.4445	1.907510718	164.0473	C9H8O3	C00811	BioDeepDB	[M-H]-
Acetylcysteine	163.0398752	723.645	3.674419845	163.0303	C5H9NO3S	C06809	BioDeepDB	[M]+
2-Phenylbutyric acid	163.0754373	329.397	6.232256781	164.0837296	C10H12O2	NULL	BioDeepDB	[M-H]-
Methyl trans-Cinnamic acid	163.0761236	566.853	4.709702334	162.0680796	C10H10O2	NULL	BioDeepDB	[M+H]+
3-(2-Hydroxyphenyl)Propanoic acid	165.0548926	696.52	4.891705949	166.063	C9H10O3	C01198	BioDeepDB	[M-H]-
L-Phenylalanine	166.0857778	356.532	1.465108423	165.079	C9H11NO2	C00079	BioDeepDB	[M+H]+
L-4-Hydroxyphenylglycine	167.0117098	80.5228	6.993528408	167.0582	C8H9NO3	C12323	BioDeepDB	[M]+
Ethyl Benzoate	167.0331239	402.863	11.23190393	168.0423	C8H8O4	C01839	BioDeepDB	[M-H]-
Phthalic acid	167.0338886	567.392	0.075433794	166.0266	C8H6O4	C01606	BioDeepDB	[M+H]+
Vanillic acid	167.0339939	634.9195	0.449739985	168.0423	C8H8O4	C06672	BioDeepDB	[M-H]-
Dihydronepetalactone	169.122939	688.8595	3.74428214	168.1150298	C10H16O2	NULL	BioDeepDB	[M+H]+
2-Furoylglycine	170.0439826	233.132	4.718779152	169.037509	C7H7NO4	NULL	BioDeepDB	[M+H]+
Pyridoxine	170.0804967	110.0135	2.64725384	169.0739	C8H11NO3	C00314	BioDeepDB	[M+H]+
Diphenylamine	170.0955016	841.5635	5.140641532	169.0891	C12H11N	C11016	BioDeepDB	[M+H]+
1,4-Cyclohexanedicarboxylic acid	171.0656526	231.267	3.684339845	172.0735589	C8H12O4	NULL	BioDeepDB	[M-H]-
Capric acid	171.1381638	549.099	5.026348191	172.1463	C10H20O2	C01571	BioDeepDB	[M-H]-
Suberic acid	173.0808336	160.017	0.485832424	174.0892	C8H14O4	C08278	BioDeepDB	[M-H]-
L-Arginine	175.0574272	98.79045	6.597965282	174.1117	C6H14N4O2	C00062	BioDeepDB	[M+H]+
Citrulline	175.0964966	90.39035	4.549512067	175.0957	C6H13N3O3	C00327	MetaDNA	[M]+
Pyrophosphate	176.9350744	86.59025	4.666118365	177.9432	H4P2O7	C00013	BioDeepDB	[M-H]-
Hippuric acid	178.0501063	360.464	0.191602727	179.0582	C9H9NO3	C01586	BioDeepDB	[M-H]-
D-Gulono-1,4-Lactone	178.99104	990.3115	4.245176926	178.048	C6H10O6	C05410	BioDeepDB	[M+H]+
O-Methoxyhydrocinnamic acid	179.0705772	386.221	4.394915191	180.0786402	C10H12O3	NULL	BioDeepDB	[M-H]-
L-Tyrosine	180.0659945	185.131	1.100833372	181.0739	C9H11NO3	C00082	BioDeepDB	[M-H]-
Paraxanthine	180.0863083	92.3768	3.741956456	180.0647	C7H8N4O2	C13747	BioDeepDB	[M]+
D-Fructose	180.0865401	105.4925	1.092420443	180.0634	C6H12O6	C00095	BioDeepDB	[M]+
D-Galactose	180.9897017	1016.35	1.525174181	180.0634	C6H12O6	C00124	BioDeepDB	[M+H]+
2,6-Dihydroxy-4-Methoxyacetophenone	181.0496793	547.92	5.217904852	182.0579	C9H10O4	C10680	BioDeepDB	[M-H]-
Dihydroactinidiolide	181.1217399	768.782	3.092395205	180.1150298	C11H16O2	NULL	BioDeepDB	[M+H]+
Homovanillic acid	182.0577169	114.26	1.005725015	182.0579	C9H10O4	C05582	BioDeepDB	[M]+
Sorbitol	182.9852039	1016.51	1.684539052	182.079	C6H14O6	C00794	BioDeepDB	[M+H]+
Mannitol	182.9852828	14.1315	1.877730502	182.079	C6H14O6	C00392	BioDeepDB	[M+H]+
2-Hydroxy-3-(4-Hydroxyphenyl)Propanoic acid	182.9866529	199.656	10.28024709	182.058	C9H10O4	C03672	BioDeepDB	[M+H]+
Methylgallate	183.0292694	457.002	3.430904806	184.0371734	C8H8O5	NULL	BioDeepDB	[M-H]-
4-Pyridoxic acid	183.051338	330.778	10.17200978	183.0532	C8H9NO4	C00847	BioDeepDB	[M]+
Undecanoic acid	185.1540172	858.722	3.687740673	186.162	C11H22O2	C17715	BioDeepDB	[M-H]-
1-Hydroxy-2-Naphthoate	187.039067	475.451	5.116578132	188.0473	C11H8O3	C03203	BioDeepDB	[M-H]-
Kynurenic acid	188.0346556	370.9175	0.702872232	189.0426	C10H7NO3	C01717	BioDeepDB	[M-H]-
6,8-Dimethyl-4-Hydroxycoumarin	189.0550842	659.1735	3.353414179	190.0629942	C11H10O3	NULL	BioDeepDB	[M-H]-
Citric acid	191.0186019	78.02435	5.874262492	192.027	C6H8O7	C00158	MetaDNA	[M-H]-
Scopoletin	191.0339237	552.286	5.63407786	192.0423	C10H8O4	C01752	BioDeepDB	[M-H]-
Isoscopoletin	191.0342532	540.1535	3.909246575	192.0423	C10H8O4	C18079	BioDeepDB	[M-H]-
Megastigmatrienone	191.1431971	835.0075	0.815629342	190.1357652	C13H18O	NULL	BioDeepDB	[M+H]+
trans-Ferulic acid	195.0652237	630.04	0.060006503	194.0579	C10H10O4	C01494	BioDeepDB	[M+H]+
2-Amino-2-Deoxy-D-Gluconate	195.1743084	897.652	0.658809636	195.0743	C6H13NO6	C03752	BioDeepDB	[M]+
Gulonic acid	196.0605454	400.9125	11.45271585	196.0583	C6H12O7	C00800	MetaDNA	[M]+
L-Dopa	197.0960176	853.715	2.275360296	197.0688	C9H11NO4	C00355	BioDeepDB	[M]+
Loliolide	197.1162173	554.3715	5.088734016	196.2429	C11H16O3	NULL	BioDeepDB	[M+H]+
Gluconic acid	197.1534636	860.6235	3.355381564	196.0583	C6H12O7	C00257	BioDeepDB	[M+H]+
Vanillylmandelic acid	198.1852646	823.8105	0.994270187	198.0528	C9H10O5	C05584	BioDeepDB	[M]+
2-Chloro-L-Phenylalanine	199.972235	414.356	2.106542441	199.04	C9H10ClNO2	NULL	BioDeepDB	[M+H]+
Dodecanoic acid	199.9753254	1019.505	0.986252537	200.1776	C12H24O2	C02679	BioDeepDB	[M]+
(-)-alpha-Curcumene	203.1798524	558.6035	1.852545888	202.1722	C15H22	C09649	BioDeepDB	[M+H]+
Xanthurenic acid	204.0297177	346.831	2.239265614	205.0375	C10H7NO4	C02470	BioDeepDB	[M-H]-
L-Tryptophan	204.1382749	880.223	3.168196803	204.0899	C11H12N2O2	C00078	BioDeepDB	[M]+
4-Hydroxy-3-(3-Methyl-2-Butenyl)Acetophenone	205.1226683	511.5995	1.767469208	204.115	C13H16O2	C10702	BioDeepDB	[M+H]+
Aristolene	205.1951148	776.0035	0.072126473	204.1878008	C15H24	NULL	BioDeepDB	[M+H]+
beta-Bisabolene	205.1951979	822.855	0.477106682	204.1878008	C15H24	NULL	BioDeepDB	[M+H]+
beta-Cadinene	205.1952708	942.074	0.832377858	204.1878	C15H24	C09625	BioDeepDB	[M+H]+
alpha-Cedrene	205.1952894	914.8145	0.923023138	204.1878	C15H24	C09630	BioDeepDB	[M+H]+
Scoparone	207.0663923	634.8695	5.831462975	206.0579	C11H10O4	C09311	BioDeepDB	[M+H]+
L-Kynurenine	208.131411	469.4175	9.310775878	208.0848	C10H12N2O3	C00328	BioDeepDB	[M]+
Dethiobiotin	213.039768	407.755	1.343980477	214.1317	C10H18N2O3	C01909	BioDeepDB	[M-H]-
12-Hydroxydodecanoic acid	215.1646519	708.8515	2.658893991	216.1725	C12H24O3	C08317	BioDeepDB	[M-H]-
Capsidiol	219.1731239	703.4325	8.103639572	236.1776	C15H24O2	C09627	BioDeepDB	[M+H-H2O]+
Pantothenic acid	220.1176389	371.49	0.195144102	219.1107	C9H17NO5	C00864	BioDeepDB	[M+H]+
Isofraxidin	223.0602776	564.139	0.798797535	222.0528	C11H10O5	C17480	BioDeepDB	[M+H]+
Methyl Jasmonate	223.9879926	1017.29	0.459037232	224.1412	C13H20O3	C11512	BioDeepDB	[M]+
Hydroxykynurenine	224.1269504	318.2765	5.272071533	224.0797	C10H12N2O4	C02794	BioDeepDB	[M]+
4-Amino-4-Deoxychorismate	226.0712191	403.928	1.075326007	225.0637	C10H11NO5	C11355	MetaDNA	[M+H]+
Isochorismate	227.052657	392.508	10.2133855	226.0477	C10H10O6	C00885	MetaDNA	[M+H]+
Deoxyuridine	228.1958972	759.919	0.171333825	228.0746	C9H12N2O5	C00526	BioDeepDB	[M]+
D-Ribose 5-Phosphate	230.2478411	753.93	0.431712109	230.0192	C5H11O8P	C00117	BioDeepDB	[M]+
Isoalantolactone	233.1539283	666.037	1.408082645	232.1463	C15H20O2	C09484	BioDeepDB	[M+H]+
Uridine	243.0621178	223.468	0.436925346	244.0695	C9H12N2O6	C00299	BioDeepDB	[M-H]-
Lumichrome	243.0875869	581.2805	0.366534553	242.0804	C12H10N4O2	C01727	BioDeepDB	[M+H]+
3-Hydroxy-Tetradecanoic acid	243.1961148	814.2205	1.814173719	244.203832	C14H28O3	NULL	BioDeepDB	[M-H]-
2-Hydroxymyristic acid	243.196163	778.9985	1.669434234	244.203845	C14H28O3	NULL	BioDeepDB	[M-H]-
Cyclo(L-Phe-L-Pro)	245.1286038	551.409	0.521358985	244.1212	C14H16N2O2	C11847	BioDeepDB	[M+H]+
gamma-L-Glutamyl-L-Valine	247.1289178	345.238	0.283754733	246.1215717	C10H18N2O5	NULL	BioDeepDB	[M+H]+
gamma-Glutamylcysteine	248.9579615	64.4763	8.294525961	250.0623	C8H14N2O5S	C00669	BioDeepDB	[M-H]-
Palmitoleic acid	254.2477222	931.039	1.943862461	254.2246	C16H30O2	C08362	BioDeepDB	[M]+
Palmitic acid	256.2634128	731.933	2.210152537	256.2402	C16H32O2	C00249	BioDeepDB	[M]+
Glycerophosphocholine	258.1102197	94.1822	0.452132427	257.102827	C8H20NO6P	NULL	BioDeepDB	[M+H]+
Abscisic acid	263.1288711	489.298	0.045681038	264.1361591	C15H20O4	C06082	BioDeepDB	[M-H]-
Formononetin	267.0663701	683.144	0.168252109	268.0736	C16H12O4	C00858	BioDeepDB	[M-H]-
Adenosine	268.1034973	108.818	1.875022165	267.0968	C10H13N5O4	C00212	BioDeepDB	[M+H]+
Inosine	268.1039109	301.9045	2.315737245	268.0808	C10H12N4O5	C00294	BioDeepDB	[M]+
Coumesterol	269.0443319	565.5815	0.253118137	268.0372	C15H8O5	C10205	BioDeepDB	[M+H]+
Naringenin	271.0611377	692.035	0.318378358	272.0685	C15H12O5	C00509	BioDeepDB	[M-H]-
Medicarpin	271.0941734	412.752	8.493727368	270.0892	C16H14O4	C10503	BioDeepDB	[M+H]+
Epiafzelechin (2R,3R)	275.090902	484.579	1.808667595	274.0841235	C15H14O5	NULL	BioDeepDB	[M+H]+
Phloretin	275.0911123	688.257	0.958591493	274.0841	C15H14O5	C00774	BioDeepDB	[M+H]+
6-Phosphogluconic acid	277.1796514	886.5735	1.451444707	276.0246	C6H13O10P	C00345	BioDeepDB	[M+H]+
alpha-Linolenic acid	279.2308807	868.8615	3.564433839	278.2246	C18H30O2	C06427	BioDeepDB	[M+H]+
Sedoheptulose 7-Phosphate	289.0356394	529.368	9.048711105	290.0403	C7H15O10P	C05382	BioDeepDB	[M-H]-
12-OPDA	291.1967286	808.9305	0.44162584	292.2038	C18H28O3	C01226	BioDeepDB	[M-H]-
13(S)-HOT	293.2122499	824.952	0.088331917	294.2195	C18H30O3	C16316	BioDeepDB	[M-H]-
Kaempferide	299.0557456	705.9265	0.035819262	300.0634	C16H12O6	C10098	BioDeepDB	[M-H]-
Roccellic acid	299.2226432	821.44	0.468894996	300.2300595	C17H32O4	NULL	BioDeepDB	[M-H]-
Taxifolin	303.0507552	540.198	0.061457534	304.0583	C15H12O7	C01617	BioDeepDB	[M-H]-
N-Acetylaspartylglutamic acid	303.0870127	674.967	11.84049415	304.0907	C11H16N2O8	C12270	BioDeepDB	[M-H]-
9,10-DHOME	313.2386379	788.0435	0.68286595	314.2457	C18H34O4	C14828	BioDeepDB	[M-H]-
Isorhamnetin	315.0513052	717.592	0.892553039	316.0583	C16H12O7	C10084	BioDeepDB	[M-H]-
Dihydromyricetin	319.0461067	478.929	0.572644505	320.0532	C15H12O8	C02906	BioDeepDB	[M-H]-
3-p-Coumaroylquinic acid	337.0927751	370.3535	0.345412328	338.3093	C16H18O8	NULL	BioDeepDB	[M-H]-
dGMP	347.1709291	909.912	0.797724342	347.0631	C10H14N5O7P	C00362	BioDeepDB	[M]-
Chlorogenic acid	353.087054	343.2	2.130228201	354.0951	C16H18O9	C00852	BioDeepDB	[M-H]-
(-)-Matairesinol	357.134495	705.9645	0.266006228	358.1416	C20H22O6	C10682	BioDeepDB	[M-H]-
Secoisolariciresinol	361.1660618	593.7855	1.10544163	362.1729	C20H26O6	C18167	BioDeepDB	[M-H]-
4-Demethylepipodophyllotoxin	399.1084684	600.445	0.079176471	400.1158176	C21H20O8	NULL	BioDeepDB	[M-H]-
Phlorizin	435.1292079	569.985	0.956267684	436.1369	C21H24O10	C01604	BioDeepDB	[M-H]-
Astragalin	447.0917363	541.432	3.356779972	448.1006	C21H20O11	C12249	BioDeepDB	[M-H]-
Isosakuranin	447.1286	465.7965	2.395212474	448.136947	C22H24O10	NULL	BioDeepDB	[M-H]-
Glycerophospho-N-Palmitoyl Ethanolamine	452.2772513	790.0425	2.237519126	453.2855393	C21H44NO7P	NULL	BioDeepDB	[M-H]-
Epigallocatechin Gallate	457.0771944	472.0215	0.939885003	458.0849	C22H18O11	C09731	BioDeepDB	[M-H]-
Kaempferol 3-Glucuronide	461.071383	479.593	2.531096145	462.079826	C21H18O12	NULL	BioDeepDB	[M-H]-
Glycocholic acid	465.3029044	893.0285	3.534926467	465.309	C26H43NO6	C01921	BioDeepDB	[M]-
Miquelianin	477.0653779	470.853	4.374109077	478.3598	C21H18O13	NULL	BioDeepDB	[M-H]-
Glycerophospho-N-Oleoyl Ethanolamine	478.2940434	802.978	0.271918502	479.3011893	C23H46NO7P	NULL	BioDeepDB	[M-H]-
1,3-Dicaffeoylquinic acid	515.119371	425.243	0.250831181	516.1267762	C25H24O12	NULL	BioDeepDB	[M-H]-
Amentoflavone	537.0794612	689.929	6.030392584	538.09	C30H18O10	C10018	BioDeepDB	[M-H]-
(+)-Syringaresinol O-beta-D-Glucoside	579.2066132	543.23	2.938523078	580.2156	C28H36O13	C10890	BioDeepDB	[M-H]-
Luteolin-3,7-Di-O-Glucoside	609.1497165	461.395	5.922386405	610.1533849	C27H30O16	NULL	BioDeepDB	[M-H]-

注：name：鉴定的结果；m/z：质核比；rt：保留时间，单位s；exact mass：精确分子量；formula：分子式；KEGG:KEGG化合物编号；posneg：电离模式，[M+H]+为正离子模式，[M-H]-为负离子模式；ppm：检测分子量与理论分子量的误差，单位为ppm；match：该物质在样本中的二级质谱图与标准品库中的二级质谱图的匹配得分；library:数据库.