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 3

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


Compound	Formula	Predicted mass (m/z)	Measured mass (m/z)	Error (ppm)	MS² (m/z)		Side chain eliminated fragments
Compound	Formula	Predicted mass (m/z)	Measured mass (m/z)	Error (ppm)	Lose H₂O fragments	Lose CO, CO₂, and H₂CO₂ fragments	Side chain eliminated fragments

CA	C₂₄H₄₀O₅	407.2797	407.2800 [M-H]⁻	+1.2	[407]: 389.2697, 371.2588, 353.2483	369.2433, 345.2800, 343.2635, 341.243, 325.2537, 323.2379, 309.2588	289.2166, 287.2010, 271.2064, 253.1960
HCA	C₂₄H₄₀O₅	407.2797	407.2800 [M-H]⁻	+1.2	[407]: 389.2697, 371.2588, 353.2483	345.2800, 343.2635, 341.2500, 327.2693, 323.2379, 309.2588	289.2166, 271.2064, 253.1960
CDCA	C₂₄H₄₀O₄	391.2848	391.2853 [M-H]⁻	+1.3	[391]: 373.2744, 355.2637	343.2638, 329.2839, 327.2685, 325.2533, 299.2366	273.2219, 271.2065, 255.2115
HDCA	C₂₄H₄₀O₄	391.2848	391.2853 [M-H]⁻	+1.3	[391]: 373.2743, 355.2637	343.2638, 329,2839, 327.2685, 325.2533, 299.2366	287.2379, 273.2219, 171.2065, 255.2115

^∗Base peaks are represented in italics.