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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 < 30ppm）,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

全部代谢物鉴定结果：msms_all.csv 鉴定代谢物信号表：msms_Intensity.csv

msms_all.csv 里面包含全部鉴定代谢物的质核比（mass to charge ratio, m/z）、保留时间（retention time,rt）、KEGG编号等数据库里的信息。
msms_intensity.csv 里面包含鉴定差异代谢物的质核比（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	precursor_type	library	identify.pvalue
Diacetyl	87.04468652	215.325	0.952488007	86.0368	C4H6O2	C00741	[M+H]+	BioDeepDB	0.081759318
Acetoin	88.07628929	553.7905	8.17628869	88.0524	C4H8O2	C00466	[M]+	BioDeepDB	0.031458091
4-Aminobutyraldehyde	88.07628935	532.467	0.588832789	87.0684	C4H9NO	C00555	[M+H]+	BioDeepDB	0.022573144
Putrescine	88.0763086	649.0275	1.205856872	88.1	C4H12N2	C00134	[M]+	BioDeepDB	0.000294305
Sarcosine	89.02254169	166.88	6.891764607	89.0477	C3H7NO2	C00213	[M]-	BioDeepDB	0.098636544
beta-Alanine	89.0226055	124.465	5.917870142	89.0477	C3H7NO2	C00099	[M]-	BioDeepDB	0.146460881
Glyceraldehyde	89.02296298	556.1805	1.730850388	90.0317	C3H6O3	C02154	[M-H]-	BioDeepDB	0.389575581
Ethylmethylacetic acid	101.0230775	170.536	1.373424394	102.0681	C5H10O2	C18319	[M-H]-	BioDeepDB	0.003411195
Succinic acid semialdehyde	102.0343718	674.763	1.808048619	102.0317	C4H6O3	C00232	[M]+	BioDeepDB	3.38E-06
(R)-3-Hydroxybutyric acid	103.0380972	217.324	7.665358226	104.0473	C4H8O3	C01089	[M-H]-	BioDeepDB	0.000255558
Dimethylglycine	104.0712827	96.5948	0.061135981	103.0633	C4H9NO2	C01026	[M+H]+	BioDeepDB	0.001857696
L-Serine	105.0423359	647.8145	2.486460433	105.0426	C3H7NO3	C00065	[M]+	BioDeepDB	0.0017067
2-Heptanone	112.9830125	138.612	3.821051125	114.1045	C7H14O	C08380	[M-H]-	BioDeepDB	0.0061473
Uracil	113.0345989	468.213	0.202592836	112.0273	C4H4N2O2	C00106	[M+H]+	BioDeepDB	0.128556142
Creatinine	114.065463	177.9235	6.250796527	113.0589	C4H7N3O	C00791	[M+H]+	BioDeepDB	0.153408027
1-Pyrroline-2-carboxylic acid	114.0654833	303.072	7.761730485	113.0477	C5H7NO2	C03564	[M+H]+	BioDeepDB	0.093058181
Indole	117.0568786	401.8235	7.871387064	117.0578	C8H7N	C00463	[M]+	BioDeepDB	2.24E-09
Phenylacetaldehyde	120.0243222	151.074	10.55443792	120.0575	C8H8O	C00601	[M]+	BioDeepDB	0.2741097
L-Cysteine	120.981026	72.7587	0.128639908	121.0197	C3H7NO2S	C00097	[M]+	BioDeepDB	0.024300396
(S)-1-Phenylethanol	121.0277953	754.7385	2.143468981	122.0732	C8H10O	C11348	[M-H]-	BioDeepDB	0.000451294
Maltol	127.0399996	656.844	5.152836406	126.0317	C6H6O3	C11918	[M+H]+	BioDeepDB	0.021954799
Ketoleucine	129.0549981	724.7335	5.624733723	130.063	C6H10O3	C00233	[M-H]-	BioDeepDB	4.88E-12
3-Methyl-2-oxovaleric acid	130.0650464	602.326	15.73366601	130.063	C6H10O3	C03465	[M]+	BioDeepDB	0.001725507
Pipecolic acid	130.0858658	75.09435	2.988733615	129.079	C6H11NO2	C00408	[M+H]+	BioDeepDB	6.63E-11
Phenylacetic acid	136.0489141	117.259	25.62240223	136.0524	C8H8O2	C07086	[M]+	BioDeepDB	0.212628622
Dopamine	136.0749547	339.387	24.90318668	153.079	C8H11NO2	C03758	[M+H-H2O]+	BioDeepDB	4.68E-05
Tyramine	138.0913366	339.99	0.285318406	137.0841	C8H11NO	C00483	[M+H]+	BioDeepDB	0.098911412
O-Phosphoethanolamine	141.9586028	117.06	0.538179564	141.0191	C2H8NO4P	C00346	[M+H]+	BioDeepDB	0.054169914
L-2-Hydroxyglutaric acid	149.0210809	256.962	15.09711555	148.0372	C5H8O5	C03196	[M+H]+	BioDeepDB	0.086475303
Mandelic acid	151.0396225	356.756	2.658242873	152.0473	C8H8O3	C01984	[M-H]-	BioDeepDB	0.001262123
Xanthine	152.0340545	702.869	4.304975091	152.0334	C5H4N4O2	C00385	[M]-	MetaDNA	0.046144317
3-Sulfinylpyruvic acid	152.9950543	66.6988	0.371149148	151.9779	C3H4O5S	C05527	[M+H]+	BioDeepDB	0.004781488
2,3-Butanediol	154.9890553	704.029	7.247015119	154.0122	C4H10O2S2	C00265	[M+H]+	BioDeepDB	0.001580053
Pelargonic acid	158.1533013	764.143	1.698631181	158.1307	C9H18O2	C01601	[M]+	BioDeepDB	0.148296619
D-Galactose	161.0429586	248.243	12.73821605	180.0634	C6H12O6	C00124	[M-H2O-H]-	BioDeepDB	4.94E-05
3-Methyl-3-hydroxypentanedioate	162.0500052	141.9705	17.3911133	162.0528234	C6H10O5	C03761	[M]+	BioDeepDB	0.000395901
N-methyl-L-glutamic Acid	162.0758205	98.99265	0.02420274	161.0688	C6H11NO4	C01046	[M+H]+	BioDeepDB	0.237591825
L-Phenylalanine	164.0711649	333.464	3.275898933	165.079	C9H11NO2	C00079	[M-H]-	BioDeepDB	0.066459365
Phthalic acid	166.0290681	343.56	14.86546921	166.0266	C8H6O4	C01606	[M]+	BioDeepDB	0.136183559
Azelaic acid	171.1476546	535.281	7.694862194	188.1049	C9H16O4	C08261	[M+H-H2O]+	BioDeepDB	0.006670438
Limonene-1,2-diol	171.1478409	456.2445	6.466489505	170.1307	C10H18O2	C07276	[M+H]+	BioDeepDB	0.000858073
3-Dehydroshikimate	171.9928689	39.4654	0.931625212	172.0372	C7H8O5	C02637	[M]+	BioDeepDB	0.109450061
D-Fructose	180.1020279	757.549	2.171797151	180.0634	C6H12O6	C00095	[M]+	BioDeepDB	0.110605382
Epinephrine	182.9828624	656.0195	12.72134012	183.0895	C9H13NO3	C00788	[M]+	BioDeepDB	0.070444378
Se-Methylselenocysteine	182.9831887	397.1	11.34122205	182.9799	C4H9NO2Se	C05689	[M]+	BioDeepDB	0.063709065
Homovanillic acid	182.9842907	310.681	3.016195286	182.0579	C9H10O4	C05582	[M+H]+	BioDeepDB	0.025513263
Phosphorylcholine	184.0734255	87.57445	0.681793147	184.0739	C5H15NO4P	C00588	[M+H]+	BioDeepDB	1.48E-07
(+)-7-Isojasmonic acid	193.1218154	789.1815	18.89688119	210.1256	C12H18O3	C16317	[M+H-H2O]+	BioDeepDB	0.331776458
D-Glucuronic Acid	195.122752	358.4895	0.090557492	194.043	C6H10O7	C00191	[M+H]+	BioDeepDB	0.233310404
L-Kynurenine	207.0764854	310.238	4.899638885	208.0848	C10H12N2O3	C00328	[M-H]-	BioDeepDB	0.000252833
Dodecanedioic acid	213.1467363	722.701	2.129963554	230.1518	C12H22O4	C02678	[M+H-H2O]+	BioDeepDB	0.00025783
6-Aminopenicillanic acid	216.0607412	489.4315	17.7783339	216.0569	C8H12N2O3S	C02954	[M]+	BioDeepDB	0.011871679
12-Hydroxydodecanoic acid	216.195913	660.107	2.413949092	216.1725	C12H24O3	C08317	[M]+	BioDeepDB	0.00013991
Capsidiol	219.174518	661.68	1.742903342	236.1776	C15H24O2	C09627	[M+H-H2O]+	BioDeepDB	6.52E-06
Biotin	227.079083	400.1165	7.411514869	244.0882	C10H16N2O3S	C00120	[M+H-H2O]+	BioDeepDB	0.417265879
D-Ribose 5-phosphate	229.0111908	79.5546	3.201580019	230.0192	C5H11O8P	C00117	[M-H]-	MetaDNA	0.00067037
Cytidine	242.9399247	194.265	13.45647924	243.0855	C9H13N3O5	C00475	[M]-	BioDeepDB	0.034825805
Uridine	245.074077	92.47585	11.01299669	244.0695	C9H12N2O6	C00299	[M+H]+	BioDeepDB	0.250275456
Glycerophosphocholine	258.1093155	126.778	1.689500885	258.1106	C8H21NO6P	C00670	[M]+	BioDeepDB	1.55E-06
Oleic acid	265.252567	829.6915	15.46073633	282.2559	C18H34O2	C00712	[M+H-H2O]+	BioDeepDB	6.19E-09
Dibutyl phthalate	277.1434293	714.556	3.949940299	278.1518	C16H22O4	C14214	[M-H]-	BioDeepDB	0.380077358
6-Phosphogluconic acid	277.1790721	780.129	3.541432369	276.0246	C6H13O10P	C00345	[M+H]+	BioDeepDB	0.06220478
Gamma-Linolenic acid	278.1850984	451.868	0.155930675	278.2246	C18H30O2	C06426	[M]+	BioDeepDB	2.43E-07
Retinol	285.0646085	761.6665	1.253743054	286.2297	C20H30O	C00473	[M-H]-	BioDeepDB	3.64E-08
N1,N12-Diacetylspermine	287.2432931	95.4158	1.287917368	286.2369	C14H30N4O2	C03413	[M+H]+	BioDeepDB	0.001204122
L-Octanoylcarnitine	288.2160638	622.9495	3.020678267	287.2097	C15H29NO4	C02838	[M+H]+	BioDeepDB	0.000402781
Cinchonidine	293.1747297	681.3345	29.99022463	294.1732	C19H22N2O	C11379	[M-H]-	BioDeepDB	0.063256176
Dehypoxanthine futalosine	296.0648929	87.13775	2.777734016	296.0896	C14H16O7	C17010	[M]+	BioDeepDB	0.00024764
dCMP	307.1163028	754.5015	0.795953809	307.0569	C9H14N3O7P	C00239	[M]-	BioDeepDB	8.80E-07
Decanoyl-L-carnitine	316.2475488	705.811	0.506593492	315.2409585	C17H33NO4	C03299	[M+H]+	BioDeepDB	0.00019512
17-HYDROXYPROGESTERONE	331.225837	725.7195	0.003036847	330.2194948	C21H30O3	C01176	[M+H]+	BioDeepDB	7.33E-07
Erucic acid	338.2081116	822.6815	2.400119383	338.3185	C22H42O2	C08316	[M]-	BioDeepDB	0.025631238
(+)-Sesamin	355.1249536	592.008	20.66682143	354.1103	C20H18O6	C10882	[M+H]+	BioDeepDB	0.054410549
Cortisol	361.1620494	681.3345	1.438349505	362.2093	C21H30O5	C00735	[M-H]-	BioDeepDB	2.77E-05
Dihydrocortisol	364.2190337	647.019	16.3810769	364.225	C21H32O5	C05471	[M]+	BioDeepDB	0.011539724
Palmitoyl-L-carnitine	400.3405715	811.1185	2.577243811	399.3348589	C23H45NO4	C02990	[M+H]+	BioDeepDB	1.25E-05
Retinoyl b-glucuronide	476.2756312	804.137	0.160544	476.241	C26H36O8	C11061	[M]+	BioDeepDB	1.61E-23
Raffinose	487.1645431	99.5188	6.111076929	504.169	C18H32O16	C00492	[M+H-H2O]+	BioDeepDB	2.96E-09
Biliverdin	583.2541761	702.9165	1.540204504	582.2478	C33H34N4O6	C00500	[M+H]+	BioDeepDB	1.23E-17

注：name：鉴定的结果；mz：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.