Table 1.
Data of four APIs and tentatively identified metabolites. If no CCS values are provided, the ion abundance was too low for accurate CCS determination
| Name | Formula | RT [min] | m/z [M + H]+ calc | m/z [M + H]+ meas | Error [ppm] | CCS (Å2) | MS/MS fragments [m/z] | confirmation criteria level a |
|---|---|---|---|---|---|---|---|---|
| Amitriptyline | ||||||||
| AMT | C20H23N | 13.7 | 278.1903 | 278.1909 | 2.2 | 167.6 | 233.13, 191.09, 91.05 | 1 |
| AMT-OH | C20H23NO | 10.0 | 294.1852 | 294.1851 | -0.3 | 168.6 | 276.17, 231.12, 191.09 | 3 |
| NTP | C19H21N | 16.6 | 264.1747 | 264.1753 | 2.3 | 165.8 | 233.13, 219.17, 91.05 | 3 |
| NTP-OH | C19H21NO | 9.8 | 280.1696 | 280.1698 | 0.7 | 166.5 | 262.16, 231.12 | 3 |
| DMN | C18H19N | 13.4 | 250.159 | 250.1595 | 2.0 | 165.1 | 233.13, 191.09, 91.05 | 3 |
| AMT-Glc | C26H33NO5 | 12.5 | 440.2431 | 440.2438 | 1.6 | 201.5 | 278.19, 233.13 | 3 |
| AMT-OH-Glc | C26H33NO6 | 8.9 | 456.2381 | 456.2386 | 1.1 | 205.1 | 294.18, 276.17 | 3 |
| Lidocaine | ||||||||
| LDO | C14H22N2O | 6.0 | 235.1805 | 235.1809 | 1.7 | 156.6 | 86.10 | 1 |
| LDO-OH | C14H22N2O2 | 3.1 | 251.1754 | 251.1751 | -1.2 | * | 86.10 | 3 |
| MEGX | C12H18N2O | 4.7 | 207.1492 | 207.1486 | -2.9 | * | 58.07 | 3 |
| Orphenadrine | ||||||||
| ORP | C18H23NO | 13.0 | 270.1852 | 270.1856 | 1.5 | 166.4 | 181.10, 166.08 | 1 |
| ORP-Glc | C24H33NO6 | 12.0 | 432.2381 | 432.2383 | 0.5 | 199.8 | 270.18, 181.10 | 3 |
| Tramadol | ||||||||
| TRM | C16H25NO2 | 8.2 | 264.1958 | 264.1950 | -3.0 | 160.7 | 58.07 | 1 |
| ODT | C15H23NO2 | 5.4 | 250.1802 | 250.1806 | 1.6 | 159.7 | 58.07 | 3 |
| NDT | C15H23NO2 | 8.4 | 250.1802 | 250.1800 | -0.8 | 156.7 | 44.05 | 3 |
| TRM-OH | C16H25NO3 | 8.9 | 280.1907 | 280.1912 | 1.8 | 166.6 | 262.18, 58.07 | 3 |
*Concentrations too low for CCS determination
aSchymanski et al., Environ. Sci. Technol. 2014, 48, 2097 − 2098