BioMed Research International

Research Article

Evaluation of Gas Explosion Injury Based on Analysis of Rat Serum Profile by Ultra-Performance Liquid Chromatography/Mass Spectrometry-Based Metabonomics Techniques

Table 2

Potential biomarkers identified in negative ion mode in rat serum.


Retention time (min)	Measured ion (Da)	Calculated ion (Da)	Exact mass	Mass error (PPM)	Elemental composition	Postulated identity	Scan mode	VIP values	KEGG/HMDB	Trend in exposure groups	RSD

1.29	173.0084	173.0092	174.1082	5	C₆H₆O₆	Aconitic acid^a,b	[M-H]-	2.0521	C00417	↓	0.01%
1.39	146.0449	146.0459	147.1293	7	C₅H₉NO₄	L-Glutamate^a,b	[M-H]-	1.8388	C00025	↑	0.06%
1.31	191.0191	191.0199	192.1235	4	C₆H₈O₇	Citric acid^a,b	[M-H]-	1.8020	C00158	↓	0.03%
1.39	132.0293	132.0309	133.1027	14	C₄H₇NO₄	L-Aspartic acid^a,b	[M-H]-	1.6037	C00049	↑	0.06%
10.13	407.2804	407.2803	408.5714	0	C₂₄H₄₀O₅	Cholic acid^a,b	[M-H]-	1.5278	C00695	↑	0.04%
1.53	180.9724	180.9731	182.1718	4	C₆H₁₄O₆	Galactitol^a,b	[M-H]-	1.4248	C01697	↓	0.01%
8.00	445.1903	445.1868	446.4910	8	C₂₄H₃₀O₈	Estrone 3-glucuronide^a,b	[M-H]-	1.3901	C11133	↑	0.06%
1.50	124.0064	124.0074	125.1480	8	C₂H₇NO₃S	Taurine^a,b	[M-H]-	1.2990	C00245	↑	0.02%
8.05	186.0554	186.0561	187.1950	4	C₁₁H₉NO₂	Indoleacrylic acid^a,b	[M-H]-	1.3879	HMDB00734	↓	0.04%
7.26	212.0018	212.0023	213.2100	2	C₈H₇NO₄S	Indoxylsulfuric acid^a,b	[M-H]-	1.7347	HMDB00682	↓	0.05%
6.42	203.9966	203.9985	205.0375	16	C₁₀H₇NO₄	Xanthurenate^a,b	[M-H]-	1.6725	C02470	↓	0.06%
1.29	129.0183	130.0193	130.099	7	C₅H₆O₄	Itaconic acid^a,b	[M-H]-	1.9791	C00490	↓	0.02%

^aIons identified by comparison to the standard chemicals. ^bBiomarkers identified by the Human Metabolome Database (HMDB) and confirmed using exact mass data and MS fragmentation. VIP: variable importance in projection; RSD: relative standard deviation.