Journal of Analytical Methods in Chemistry

Research Article

Simultaneous Analysis of Twelve Bile Acids by UPLC-MS and Exploration of the Processing Mechanism of Bile Arisaema by Fermentation

Table 4

Mass data of the eight conjugate bile acids from Bile Arisaema by UPLC-Q/TOF-MS/MS.


Compounds	Formula	Predicted mass (m/z)	Measured mass (m/z)	Error (ppm)	MS² (m/z)
Compounds	Formula	Predicted mass (m/z)	Measured mass (m/z)	Error (ppm)	Lose H₂O fragments	Side chain eliminated fragments	Taurine/glycine fragments

TCA	C₂₆H₄₅NO₇S	514.2838	514.2841 [M-H]⁻	+0.6	[514]: 496.2737, 478.2631	448.3066, 430.2963, 412.2855, 402.3011, 400.2856, 382.275, 371.2590	79.9573, 106.9806, 124.0073
THCA	C₂₆H₄₅NO₇S	514.2838	514.2841 [M-H]⁻	+0.6	[514]: 496.2737, 478.2631	448.3066, 430.2963, 412.2855, 402.3011, 382.2751, 371.2590	79.9573, 106.9806, 124.0073
TCDCA	C₂₆H₄₅NO₆S	498.2889	498.2891 [M-H]⁻	+0.6	[498]: 480.2788, 462.2680	432.3118, 414.3010, 386.3061, 373.2748, 368.259, 355.2640	79.9573, 106.9808, 124.0073
THDCA	C₂₆H₄₅NO₆S	498.2889	498.2891 [M-H]⁻	+0.6	[498]: 480.2788, 462.2680	432.3118, 414.3010, 386.3061, 373.2748, 368.259, 355.2640	79.9573, 106.9809, 124.0072
GCA	C₂₆H₄₃NO₆	464.3012	464.3016 [M-H]⁻	+0.9	[464]: 446.2929	418.2961, 402.3012, 371.2593, 369.2430, 354.2612, 323.2377	74.0247
GHCA	C₂₆H₄₃NO₆	464.3012	464.3016 [M-H]⁻	+0.9	[464]: 446.2929	418.2961, 402.3012, 371.2593, 369.2430, 354.2612, 323.2377	74.0245
GCDCA	C₂₆H₄₃NO₅	448.3063	448.3068 [M-H]⁻	+1.1	[448]: 430.2962	404.3168, 402.3007, 386.3065, 368.2958	74.0243
GHDCA	C₂₆H₄₃NO₅	448.3063	448.3068 [M-H]⁻	+1.1	[448]: 430.2962	404.3168, 386.3065, 368.2958	74.0243

^∗Base peaks are presented in italics.