网页报告

代谢物的鉴定首先确认代谢物精确分子量（分子量误差 < 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 )，以及智核生物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。

DOWNLOAD

name	mz	rt	ppm	exact_mass	formula	KEGG	posneg
(2E)-Hexenal	99.08022649	599.231	7	98.143	C6H10O	C08497	[M+H]+
D-beta-Hydroxybutyric acid	105.0543789	118.141	2	104.1045	C4H8O3	C01089	[M+H]+
Benzaldehyde	107.0489362	89.9436	2	106.1219	C7H6O	C00261	[M+H]+
Catechol	111.0199985	657.1925	8	110.11064	C6H6O2	C00090	[M+H]+
Creatinine	114.0659209	66.05645	5	113.118	C4H7N3O	C00791	[M+H]+
Epsilon-Caprolactam	114.0909303	258.984	3	113.15768	C6H11NO	C06593	[M+H]+
Fumaric acid	117.090657	204.532	2	116.0722	C4H4O4	C00122	[M+H]+
L-Norvaline	118.0858134	140.218	1	117	C5H11NO2	C01799	[M+H]+
Glycine Betaine	118.0863324	68.04055	3	117.14638	C5H11NO2	C00719	[M+H]+
p-Tolualdehyde	121.0644074	4.2406	3	120.1485	C8H8O	C06758	[M+H]+
Taurine	125.9858243	48.2688	4	125.148	C2H7NO3S	C00245	[M+H]+
6-methyl-5-Hepten-2-one	127.1113487	4.2421	3	126.1044651	C8H14O		[M+H]+
5-Oxo-D-Proline	129.1269711	175.294	2	129.114	C5H7NO3	C02237	[M+H]+
Pipecolic acid	130.0858709	90.2661	4	129.157	C6H11NO2	C00408	[M+H]+
L-Leucine	132.1014526	180.606	1	131.17296	C6H13NO2	C00123	[M+H]+
L-Isoleucine	132.1014752	307.315	1	131.17296	C6H13NO2	C00407	[M+H]+
1-Hydroxybenzotriazole	136.0477901	64.7765	20	135.0433	C6H5N3O		[M+H]+
Hypoxanthine	137.0453517	90.1897	8	136.11162	C5H4N4O	C00262	[M+H]+
Salicylate	139.111434	513.8	2	138.122	C7H6O3	C00805	[M+H]+
N-Methylisoleucine	146.1172183	236.452	3	145.1102787	C7H15NO2		[M+H]+
L-Methionine	150.0577784	90.74785	1	149.21238	C5H11NO2S	C00073	[M+H]+
4-Hydroxyphenylacetic acid	153.1268524	51.14385	3	152.14732	C8H8O3	C00642	[M+H]+
Sabinol	153.127088	828.0815	2	152.1201151	C10H16O		[M+H]+
3,4-Dihydroxyphenyl Ethanol	155.0675031	60.6736	18	154.1632	C8H10O3		[M+H]+
1,8-Cineole	155.1426017	50.7127	3	154.24932	C10H18O	C09844	[M+H]+
2-Aminooctanoic acid	160.1328023	312.1875	2	159.2261	C8H17NO2		[M+H]+
(R)-Carnitine	162.1120997	66.6066	5	161.19894	C7H15NO3	C00318	[M+H]+
3-Hydroxy-3-Methylglutaric acid	163.0385372	50.44225	2	162.1406	C6H10O5	C03761	[M+H]+
L-Arginine	175.1186778	63.1607	0	174.201	C6H14N4O2	C00062	[M+H]+
N-Benzoylglycine	180.0651973	286.268	2	179.1727	C9H9NO3	C01586	[M+H]+
3-Amino-2-Naphthoic acid	188.0678047	191.2365	15	187.0633	C11H9NO2		[M+H]+
Deethylatrazine	188.0702649	237.61	3	187.0625	C6H10ClN5	C06559	[M+H]+
Dimethyl Phthalate	195.065078	505.9175	1	194.184	C10H10O4	C11233	[M+H]+
Vanillylmandelic acid	199.1688748	706.933	11	198.1727	C9H10O5	C05584	[M+H]+
L-Tryptophan	205.0967147	237.7115	2	204.22526	C11H12N2O2	C00078	[M+H]+
Kynurenine	209.0917187	182.073	1	208.21396	C10H12N2O3	C01718	[M+H]+
2-(4-Morpholinyl)Benzothiazole	221.0741584	515.354	1	220.06703	C11H12N2OS		[M+H]+
3-Hydroxyflavone	239.0884952	58.94245	6	238.062991	C15H10O3		[M+H]+
Hexadecanamide	256.2631138	667.262	2	255.44	C16H33NO		[M+H]+
Gamma-Glu-Leu	261.1438856	256.538	2	260.137215	C11H20N2O5		[M+H]+
Farnesyl Acetone	263.2367457	854.82	1	262.2296656	C18H30O		[M+H]+
Asp-Phe	281.1125075	248.457	2	280.2765	C13H16N2O5		[M+H]+
D-Erythro-Sphingosine C-17	286.2735084	693.564	2	285.266767	C17H35NO2		[M+H]+
UMP	324.2161419	278.684	6	324.18136	C9H13N2O9P	C00105	[M+H]+
Cortisol	363.2160928	474.835	0	362.4599	C21H30O5	C00735	[M+H]+
Beclomethasone	409.1821239	305.465	11	408.1703517	C22H29ClO5	C06842	[M+H]+
PE(16:0/0:0)	454.2920922	789.04	2	453.285501	C21H44NO7P		[M+H]+
PC(14:0/0:0)	468.3070847	728.8695	3	467.3011893	C22H46NO7P		[M+H]+
1-O-Palmitoyl-Sn-Glycero-3-Phosphocholine	496.3381146	776.944	3	495.3324895	C24H50NO7P	C04102	[M+H]+
enantio-PAF C-16	524.3690362	850.1365	4	523.3637704	C26H54NO7P		[M+H]+
Butenoyl PAF	550.3851334	857.5395	3	549.3794397	C28H56NO7P		[M+H]+
Biliverdin	583.2538581	632.166	2	582.64642	C33H34N4O6	C00500	[M+H]+
5-Oxo-L-Proline	128.0348309	94.85155	10	129.114	C5H7NO3	C01879	[M-H]-
Creatine	129.9748903	572.894	12	131.1332	C4H9N3O2	C00300	[M-H]-
4-Hydroxy-L-Proline	129.9749872	154.743	12	131.1299	C5H9NO3	C01015	[M-H]-
(S)-(-)-2-Hydroxyisocaproic acid	131.0707028	322.938	5	132.1577	C6H12O3		[M-H]-
2,3,4-Trihydroxybutanoic acid	135.0295584	90.4335	3	136.10332	C4H8O5	C01620	[M-H]-
(R)-2-Hydroxycaprylic acid	159.1015786	503.251	7	160.2108	C8H16O3		[M-H]-
L-Phenylalanine	164.0704255	190.672	11	165.18918	C9H11NO2	C00079	[M-H]-
Uric acid	167.0199001	89.48015	8	168.11042	C5H4N4O3	C00366	[M-H]-
Keto-D-Fructose	179.0546975	123.362	11	180.15588	C6H12O6	C10906	[M-H]-
Galactitol	180.9716974	204.335	8	182.1718	C6H14O6	C01697	[M-H]-
Acetylcholine Chloride	180.9719009	745.318	10	181.66	C7H16NO2.Cl	C08201	[M-H]-
p-Tolyl Sulfate	187.0055951	343.138	8	188.0143294	C7H8O4S		[M-H]-
10-Hydroxycapric acid	187.1323085	640.497	9	188.264	C10H20O3	C02774	[M-H]-
Sebacic acid	201.1113521	456.688	9	202.24752	C10H18O4	C08277	[M-H]-
L-Cystine	239.1263339	674.7385	6	240.30256	C6H12N2O4S2	C00491	[M-H]-
Adenosine	265.9476706	570.284	9	267.24152	C10H13N5O4	C00212	[M-H]-
2-Hydroxyhexadecanoic acid	271.2247211	867.682	11	272.2351	C16H32O3		[M-H]-
8,11-Eicosadiynoic acid	303.2296121	881.931	11	304.2402172	C20H32O2		[M-H]-
Melanin	316.9443184	501.676	8	318.283	C18H10N2O4	C05606	[M-H]-
12(S)-HETE	319.2243352	788.638	11	320.46628	C20H32O3	C14777	[M-H]-
Docosanol	325.1805849	781.315	2	326.3548466	C22H46O		[M-H]-
All-Cis-Docosa-4,7,10,13,16,19-Hexaenoic acid	327.2294977	871.9215	11	328.4883	C22H32O2	C06429	[M-H]-
Norethisterone Acetate	339.1962328	835.402	1	340.4559	C22H28O3	C08152	[M-H]-
Perfluorooctanoic acid	412.9632268	680.2615	8	414.0684	C8HF15O2		[M-H]-
Phosphatidylethanolamine lyso alkenyl 16:0	436.2804962	807.015	1	437.29062	C21H44NO6P		[M-H]-
Phosphatidylethanolamine lyso 16:0	452.2755903	790.035	10	453.28554	C21H44NO7P		[M-H]-
Phosphatidylethanolamine lyso alkenyl 18:1	462.2957667	819.2655	9	463.30627	C23H46NO6P		[M-H]-
Phosphatidylethanolamine lyso alkenyl 18:0	464.3111852	864.8845	3	465.32192	C23H48NO6P		[M-H]-
PE(18:1(9Z)/0:0)	478.2911947	804.112	6	479.301153	C23H46NO7P		[M-H]-
Phosphatidylethanolamine lyso 20:3	502.2913827	785.8055	3	503.30119	C25H46NO7P		[M-H]-
Phosphatidylinositol lyso 16:0	571.2848669	830.369	9	572.29616	C25H49O12P		[M-H]-
Phosphatidylinositol lyso 20:4	619.2840825	784.237	10	620.29616	C29H49O12P		[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.