Chromatographic and mass spectral data for 1 and its human metabolites
| Compound | LC tR | [M + H]+ | CID-Generated Fragmentsa | PC 162b | PC 213c |
|---|---|---|---|---|---|
| min | m/z | m/z | |||
| 1 | 19.8 | 374 | 271, 213, 193, 180, 162, 86 | + | + |
| U1 | 4.2 | N.D. | N.A. | - | - |
| U2 | 5.5 | N.D. | N.A. | - | - |
| M1 | 14.4 | 390 | 287, 213, 196, 178, 86 | - | + |
| M2 | 15.7 | 390 | 287, 213, 196, 178, 160, 86 | - | + |
| 2 | 16.8 | 347 | 329, 180, 162 | + | - |
| M4 | 13.8 | 363 | 345, 327, 196, 178, 160, 132 | - | - |
| 3 | 23.6 | 333 | 315, 271, 180, 162 | + | - |
| M5 | 18.7 | 349 | 331, 313, 196, 178, 160, 132 | - | - |
| M7 | 27.5 | 418 | 400, 374, 271, 239, 213, 180, 162, 126 | + | + |
N.D., not determined because of lack of ionization in either positive or negative ion mode; N.A., not applicable.
+, [M + H]+ detected; -, [M + H]+ not detected.
↵ a Bold font denotes base peak m/z within CID spectrum.
↵ b MS response for a precursor ion m/z 162 scan.
↵ c MS response for a precursor ion m/z 213 scan.