LC-MS data for 1 and its metabolites (M1–M7) in liver microsomes and cryopreserved hepatocytes from rat, dog, and human
| Compound | tR (min)a | Observed ([M + NH4]+)b | LC-MSn fragments, m/z |
|---|---|---|---|
| min | |||
| M6a | 11.6 | 602.16404 | MS2 on m/z 602.16404: 409.1049, 301.0626, 207.0207; MS3 on m/z 602 → 409: 301.0626, 207.0207, 107.0491 |
| M7 | 11.9 | 442.12 | MS2 on m/z 442.12: 424/37, 397.19, 299.08, 271.20 |
| M6b | 12.2 | 602.16401 | MS2 on m/z 602.16401: 409.1049, 301.0626, 207.0207; MS3 on m/z 602 → 409: 301.0626, 207.0207, 107.0491 |
| M6c | 12.3 | 602.16402 | MS2 on m/z 602.16402: 409.1049, 301.0626, 207.0207; MS3 on m/z 602 → 409: 301.0626, 207.0207, 107.0491 |
| M8 | 13.9 | 646.19 | MS2 on m/z 646.19: 470.06, 453.12, 345.04, 207.14; MS3 on m/z 426 → 453: 345, 297; MS4 on m/z 453 → 345: 207, 151, 139, 123 |
| M2 | 15.9 | 426.1320 | MS2 on m/z 426.1320: 409.1050, 301.0626; MS3 on m/z 426 → 409: 301.0628; MS4 on m/z 426 → 409 → 301: 207.0208, 107.4914 |
| M1 | 17.3 | 470.1580 | MS2 on m/z 470.1580: 435.1204; MS3 on m/z 470 → 435: 407.0891, 299.0470, 243.0209 |
| M3 | 18.1 | 470.1583 | MS2 on m/z 470.1583: 453.1311, 345.0889, 207.0206, 151.0755; MS3 on m/z 470 → 435: 207.0208, 151.0754, 139.0754, 123.0440 |
| M5a | 18.7 | 630.1952 | MS2 on m/z 630.1952: 437.1362, 329.0940, 135.082 |
| M5b | 19.1 | 630.1954 | MS2 on m/z 630.1954: 437.1362, 329.0940, 135.0802 |
| M4 | 20.1 | 470.15 | MS2 on m/z 470.15: 435.0; MS3 on m/z 470 → 435: 417.1, 369.1, 329.0, 207.1, 135.1 |
| M5c | 20.6 | 630.1953 | MS2 on m/z 630.1953: 437.1362, 329.0940, 135.0802 |
| PF-04971729 | 31.0 | 454.1632 | MS2 on m/z 454.1632: 437.1359; 329.0939; MS3 on m/z 454 → 329: 273.0677, 207.0206, 135.0802 |
a Under HPLC conditions listed under Materials and Methods.
b Accurate mass data for PF-04971729 and its metabolites was generated using Orbitrap MS.