. Author manuscript; available in PMC: 2016 Jan 1.

Published in final edited form as: Biochim Biophys Acta. 2014 May 4;1851(1):19–29. doi: 10.1016/j.bbalip.2014.04.008

Table 2.

Metabolomics analysis highlighted 13 markers in bile acid pathway

No.	Metabolites Name	MF	Retention time, M−H
1	Taurine	C₂H₇NO₃S	0.30, 124.0073
2	CDCA	C₂₄H₄₀O₄	19.07, 391.2858
3	UDCA	C₂₄H₄₀O₄	16.16, 391.2848
4	α-MCA	C₂₄H₄₀O₅	13.23, 407.2809
5	β-MCA	C₂₄H₄₀O₅	13.64, 407.2794
6	CA	C₂₄H₄₀O₅	15.96, 407.2815
7	TMDCA	C₂₆H₄₅NO₆S	8.80, 498.2883
8	TUDCA	C₂₆H₄₅NO₆S	10.57, 498.2904
9	THDCA	C₂₆H₄₅NO₆S	10.77, 498.2911
10	TCDCA	C₂₆H₄₅NO₆S	13.83, 498.2907
11	TDCA	C₂₆H₄₅NO₆S	14.46, 498.2914
12	T-β-MCA	C₂₆H₄₅NO₇S	7.73, 514.2848
13	TCA	C₂₆H₄₅NO₇S	11.02, 514.2838

The most significant thirteen ions based on OPLS-DA models were identified by tandem mass spectrometry and retention time comparisons with authentic standards.

Abbreviations: MF, molecular formula.