Table 1.
List of the analysed BAs and their metabolites with abbreviations, retention times, and quantifier/qualifier ions.
| Retention time (min) | Quantifier/qualifier (mz−1) | |
|---|---|---|
| Oxo-BA (abbreviation) | ||
| 3,7,12-trioxo-5β-cholan-24-oic acid (trioxo-CA) | 2.01 | [401.2302]–[401.2302] |
| 7α,12β-dihydroxy-3-oxo-5β-cholan-24-oic acid (12β-3-oxo-CA) | 2.39 | [405.2699]–[359.2630] |
| 7β,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (3-oxo-UCA) | 2.57 | [405.2699]–[271.2118] |
| 3α,6α-dihydroxy-7-oxo-5β-cholan-24-oic acid (7-oxo-HCA) | 3.28 | [405.2699]–[405.2699] |
| 3α,12α-dihydroxy-7-oxo-5β-cholan-24-oic acid (7-oxo-CA) | 3.36 | [405.2699]–[289.2219] |
| 3α,7α-dihydroxy-12-oxo-5β-cholan-24-oic acid (12oxo-CA) | 3.47 | [405.2699]–[245.1555] |
| 3,7-dioxo-5β-cholan-24-oic acid (3,7-dioxo-CDCA) | 3.67 | [387.2588]–[273.2253] |
| 6α,7α-dihydroxy-3-oxo-5β-cholan-24-oic acid (3-oxo-HCA) | 3.62 | [405.2699]–[385.2466] |
| 3,12-dioxo-5β-cholan-24-oic acid (3,12-dioxo-DCA) | 3.78 | [387.2588]–[341.2532] |
| 7β-hydroxy-3-oxo-5β-cholan-24-oic acid (3-oxo-UDCA) | 3.77 | [389.2762]–[389.2762] |
| 3,6-dioxo-5β-cholan-24-oic acid (3,6-dioxo-HDCA) | 3.85 | [387.2588]–[309.2280] |
| 7α,12α-dihydroxy-3-oxo-5β-cholan-24-oic acid (3-oxo-CA) | 3.95 | [405.2699]–[289.2219] |
| 6α-hydroxy-3-oxo-5β-cholan-24-oic acid (3-oxo-HDCA) | 3.88 | [389.2762]–[389.2762] |
| 3α-hydroxy-6-oxo-5β-cholan-24-oic acid (6-oxo-HDCA) | 3.95 | [389.2762]–[389.2762] |
| 3α-hydroxy-7-oxo-5β-cholan-24-oic acid (7-oxo-CDCA) | 4.11 | [389.2762]–[389.2762] |
| 12β-hydroxy-3-oxo-5β-cholan-24-oic acid (12β-3-oxo-DCA) | 4.21 | [389.2762]–[343.2685] |
| 3α-hydroxy-12-oxo-5β-cholan-24-oic acid (12-oxo-DCA) | 4.27 | [389.2762]–[343.2685] |
| 3α-hydroxy-6,7-dioxo-5β-cholan-24-oic acid (6,7-dioxo-CA) | 3.87 | [403.2380]–[403.2380] |
| 7α-hydroxy-3-oxo-5β-cholan-24-oic acid (3oxo-CDCA) | 4.63 | [389.2762]–[389.2762] |
| 12α-hydroxy-3-oxo-5β-cholan-24-oic acid (3oxo-DCA) | 4.74 | [389.2762]–[389.2762] |
| 3-oxo-5β-cholan-24-oic acid (3oxo-LCA) | 5.17 | [373.2741]–[373.2741] |
| BA (abbreviation) | ||
| 3α,6β,7α-trihydroxy-5β-cholan-24-oic acid (αMCA) | 3.23 | [407.2840]–[387.2507] |
| 3α,6β,7β-trihydroxy-5β-cholan-24-oic acid (βMCA) | 3.32 | [407.2840]–[371.2571] |
| 3α,6α,7α-trihydroxy-5β-cholan-24-oic acid (HCA) | 3.93 | [407.2840]–[389.2721] |
| 3α,7β-dihydroxy-5β-cholan-24-oic acid (UDCA) | 3.98 | [391.2906]–[373.2760] |
| 3α,6α-dihydroxy-5β-cholan-24-oic acid (HDCA) | 4.15 | [391.2906]–[391.2760] |
| 3α,7α,12α-trihydroxy-5β-cholan-24-oic acid (CA) | 4.42 | [407.2840]–[289.2184] |
| 3α,7α-dihydroxy-5β-cholan-24-oic acid (CDCA) | 4.96 | [391.2906]–[373.2799] |
| 3α,12α-dihydroxy-5β-cholan-24-oic acid (DCA) | 5.07 | [391.2906]–[343.2886] |
| 3α-hydroxy-5β-cholan-24-oic acid (LCA) | 5.58 | [375.3002]–[355.2726] |