Table 1. Molecular formula and mass, MS/MS parameters and typical retention times for the analysis of PBTZ169, in vitro known metabolites and internal standards.
| Compound | Formula | Molar mass |
Precursor ions [M+H]+ |
Product ions [M+H]+ |
Ion ratioa | CE | RF Lens |
Typical tRb |
|---|---|---|---|---|---|---|---|---|
| g/mol | m/z | m/z | V | V | min | |||
| PBTZ169 | C20H23F3N4O3S | 456.5 | 457.5 | 344.1 | 1 | 23 | 103 | 3.0 |
| 298.1 | 0.68 | 36 | ||||||
| Active metabolites | ||||||||
| Met 1-OH | C20H23F3N4O4S | 472.5 | 473.3 | 344.1 | 1 | 23 | 93 | 2.3 |
| 298.0 | 0.82 | 42 | ||||||
| Met 2-OH | C20H23F3N4O4S | 472.5 | 473.5 | 344.1 | 1 | 26 | 104 | 2.1 |
| 298.1 | 0.74 | 40 | ||||||
| Met 3-OH | C20H23F3N4O4S | 472.5 | 473.4 | 344.1 | 1 | 26 | 107 | 1.2 |
| 298.1 | 0.67 | 39 | ||||||
| Met 3-oxo | C20H21F3N4O4S | 470.5 | 471.4 | 344.0 | 1 | 26 | 107 | 1.5 |
| 298.0 | 0.86 | 39 | ||||||
| Met oxo | C20H21F3N4O4S | 470.5 | 471.3 | 361.1 | 1 | 19 | 94 | 3.5 |
| 344.1 | 0.12 | 30 | ||||||
| 318.0 | 0.08 | 33 | ||||||
| 298.1 | 0.11 | 43 | ||||||
| Inactive metabolite | ||||||||
| Met amino | C20H25F3N4OS | 426.5 | 427.5 | 314.1 | 1 | 26 | 160 | 1.9 |
| 288.1 | 0.34 | 26 | ||||||
| Internal standards | ||||||||
| PBTZ169-d11 | C20H12D11F3N4O3S | 467.6 | 468.3 | 318.0 | 26 | 119 | 3.0 | |
| 272.0 | 39 | |||||||
| 270.0 | 50 | |||||||
| Met amino-d11 | C20H14D11F3N4OS | 436.7 | 438.3 | 288.0 | 30 | 100 | 1.8 | |
| 314.1 | 28 | |||||||
| 11326128 | C19H15F3N4O7S3 | 564.5 | 565.1 | 532.9 | 24 | 135 | 3.5 | |
| 343.9 | 31 | |||||||
| 298.0 | 24 | |||||||
| 11526102 | C13H10N4O2 | 254.2 | 255.1 | 240.0 | 23 | 101 | 1.7 | |
| 184.0 | 33 | |||||||
| 157.1 | 35 | |||||||
a Calculations are based on peak area and report the mean of ion ratios measured in calibration levels.
Peak identity is confirmed when ion ratio is within ±20% in real human sample.
b Minor changes in retention times are possible, in particular for compounds eluted isocratically.