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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。

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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）、峰面积（intensity），和在HMDB、CAS、PubChem、KEGG等数据库里的信息，以及根据KEGG和Metabolon.inc对代谢物进行的分类信息。

X.ID	name	Pathway Analysis		LC-MS Identifier					Compound Info.				Intensities
X.ID	name	Super Pathway	Sub Pathway	mz	rt	precursor_type	formula	mol.weight	HMDB	CAS	KEGG	PubChem	BCG-1	BCG-2
M129T115	Itaconic acid	Carbohydrate	C5-Branched dibasic acid metabolism	129.0195909	115.4335	[M-H]-	C5H6O4	130.099	HMDB02092	97-65-4	C00490	811	198051.4356	46882.77414
M130T227	4-hydroxy-L-proline	Amino acid	Arginine and proline metabolism	129.9760272	227.318	[M-H]-	C5H9NO3	131.1299	HMDB06055	618-27-9	C01015	69248	847484.0053	690192.3637
M137T418	salicylic acid	Xenobiotics	Naphthalene degradation	137.0245829	418.318	[M-H]-	C7H6O3	138.1207	HMDB01895		C00805	338	4583.650503	12199.18031
M159T286	Pimelic acid	Cofactors and vitamins	Biotin metabolism	159.0660628	286.206	[M-H]-	C7H12O4	160.16778	HMDB00857	111-16-0	C02656	385	4495232.66	4951619.641
M164T193	L-phenylalanine	Amino acid	Phenylalanine metabolism	164.0712785	192.5135	[M-H]-	C9H11NO2	165.18918	HMDB00159	63-91-2	C00079	6140	950743.6569	1190676.503
M181T227	galactitol	Carbohydrate	Galactose metabolism	180.9725776	227.319	[M-H]-	C6H14O6	182.1718	HMDB00107	608-66-2	C01697	11850	51872.26628	136556.9976
M191T93	citric acid	Carbohydrate	Citrate cycle (TCA cycle)	191.0193484	93.4301	[M-H]-	C6H8O7	192.1235	HMDB00094	77-92-9	C00158	311	3496695.04	3339702.778
M203T240	L-tryptophan	Amino acid	Tryptophan metabolism	203.0818203	239.5245	[M-H]-	C11H12N2O2	204.22526	HMDB00929	73-22-3	C00078	6305	3398142.178	2817103.966
M229T502	Dodecanedioic acid	Lipid	Dicarboxylic acids	229.1435701	501.937	[M-H]-	C12H22O4	230.30068	HMDB00623	693-23-2	C02678	12736	414194.5866	551992.0084

注：X.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；mz：质核比；rt：保留时间，单位s；precursor_type：电离模式；formula：分子式；mol.weight：分子质量；HMDB：HMDB编号；CAS：CAS编号；KEGG：KEGG化合物编号；PubChem：PubChem编号；