Molecular ions and characteristic fragment ions of venetoclax and metabolites in human plasma and/or feces
| ID | [M+H]+ (Theoretical) | [M+H]+ (Measured) | Δ ppm | Molecular Formula | Key Fragment Ions (m/z) |
|---|---|---|---|---|---|
| venetoclax | 868.3254 | 868.3264 | 1.1 | C45H51ClN7O7S+ | 636.2235, 553.2363, 321.1346, 295.1553 |
| M2 | 884.3203 | 884.3219 | 1.8 | C45H51ClN7O8S+ | 636.2224, 321.1349 |
| M5 | 884.3203 | 884.3214 | 1.2 | C45H51ClN7O8S+ | 866.3095, 636.2225, 634.2072 |
| M6 | 884.3203 | 884.3220 | 1.8 | C45H51ClN7O8S+ | 652.2177 |
| M14 | 882.3046 | 882.3057 | 1.1 | C45H49ClN7O8S+ | 650.2025, 335.1135 |
| M16 | 964.2771 | 964.2777 | 0.6 | C45H51ClN7O11S2+ | 884.3198, 636.2230, 569.2311, 321.1345 |
| M17 | 900.3152 | 900.3185 | 3.7 | C45H51ClN7O9S+ | 668.2135, 321.1346 |
| M18 | 898.2996 | 898.3020 | 2.7 | C45H49ClN7O9S+ | 636.2232, 321.1346 |
| M23 | 916.3101 | 916.3124 | 2.5 | C45H51ClN7O10S+ | 898.2997 |
| M27 | 882.3046 | 882.3042 | −0.5 | C45H49ClN7O8S+ | 864.2936, 634.2056, 567.2184 |
| M30 | 838.3512 | 838.3519 | 0.9 | C45H53ClN7O5S+ | 606.2493, 321.1347 |
| M31 | 854.3461 | 854.3466 | 0.6 | C45H53ClN7O6S+ | 606.2488, 569.2312, 321.1345, 295.1550 |
| M32 | 854.3461 | 854.3464 | 0.3 | C45H53ClN7O6S+ | 836.3355, 606.2484 |
| M33 | 854.3461 | 854.3464 | 0.4 | C45H53ClN7O6S+ | 836.3354, 606.2489, 604.2334 |
| M34 | 934.3029 | 934.3040 | 1.1 | C45H53ClN7O9S2+ | 854.3462, 606.2491, 569.2313, 321.1347 |
| M35 | 854.3461 | 854.3464 | 0.4 | C45H53ClN7O6S+ | 937.3220, 606.2492, 569.2314, 321.1347 |
| M36 | 870.3410 | 870.3415 | 0.5 | C45H53ClN7O7S+ | 852.3302, 606.2489 |
| M37 | 870.3410 | 870.3416 | 0.6 | C45H53ClN7O7S+ | 852.3302, 606.2489 |