Table 2.
Accurate mass data, elemental composition, diagnostic fragment ions, mass error, retention times, and MS peak areas of RCS-4 and its metabolites.
| Peak ID | Metabolic reaction | Elemental composition | Protonated molecular ion (m/z) | Diagnostic fragmentions (m/z) | Mass error (ppm) | Retention time (min) | MS area 1 h |
|---|---|---|---|---|---|---|---|
| Parent | C21H23NO2 | 322.1811 | 107.0493, 135.0442, 144.0439, 214.1228 | 2.9 | 17.17 | 1.86 × 106 | |
| M1 | O-demethylation/ depentylation/ glucuronidation | C21H19NO8 | 414.1190 | 93.0349, 121.0282, 144.0444, 238.0865 | 1.5 | 4.11 | 1.79 × 104 |
| M2 | O-demethylation/ dihydroxylation/ glucuronidation | C26H29NO10 | 516.1869 | 137.0229, 186.1278, 204.1374, 340.1547 | 0.8 | 5.27 | 4.95 × 104 |
| M3 | O-demethylation/ monohydroxylation/ glucuronidation | C26H29NO9 | 500.1919 | 121.0281, 130.0653, 186.1274, 204.1380, 250.0859, 324.1596 | 0.8 | 5.51 | 8.82 × 104 |
| M4 | Dihydroxylation/ glucuronidation | C27H31NO10 | 530.2024 | 151.0383, 186.1274, 204.1404, 230.1160, 354.1699 | 0.6 | 5.73 | 1.63 × 104 |
| M5 | O-demethylation/ monohydroxylation/ glucuronidation | C26H29NO9 | 500.1920 | 121.0279, 186.1276, 204.1373, 250.0847, 324.1597 | 1.1 | 5.81 | 2.26 × 104 |
| M6 | O-demethylation/ monohydroxylation/ glucuronidation | C26H29NO9 | 500.1915 | 121.0281, 130.0651, 186.1272, 204.1359, 250.0859, 324.1592 | 0.0 | 6.15 | 1.13 × 104 |
| M7 | O-demethylation/ monohydroxylation/ sulfation | C20H21NO6S | 404.1170 | 121.0278, 186.1273, 200.9848, 204.1384, 250.0868, 324.1608 | 1.8 | 6.58 | 6.89 × 104 |
| M8 | O-demethylation/ carboxylation | C20H19NO4 | 338.1396 | 121.0279, 144.0453, 218.1197, 244.0966 | 2.7 | 7.60 | 3.25 × 104 |
| M9 | O-demethylation/ monohydroxylation | C20H21NO3 | 324.1602 | 121.0285, 153.0770, 186.1266, 250.0848 | 2.3 | 7.66 | 1.43 × 104 |
| M10 | Monohydroxylation/ glucuronidation | C27H31NO9 | 514.2070 | 135.0437, 230.1172, 338.1751 | −0.3 | 8.83 | 6.68 × 104 |
| M11 | O-demethylation/ monohydroxylation/ glucuronidation | C26H29NO9 | 500.1915 | 137.2032, 144.0455, 188.1431, 214.1226, 324.1593 | 0.0 | 9.49 | 4.67 × 104 |
| M12 | Monohydroxylation/ glucuronidation | C27H31NO9 | 514.2069 | 135.0436, 230.1168, 320.1668, 338.1753 | −0.5 | 9.60 | 4.18 × 104 |
| M13 | O-demethylation/ glucuronidation | C26H29NO8 | 484.1961 | 121.0282, 188.1427, 214.1217, 308.1641 | −1.0 | 9.92 | 5.85 × 104 |
| M14 | Monohydroxylation/ glucuronidation | C27H31NO9 | 514.2060 | 144.0342, 151.0384, 214.1221, 338.1745 | −2.3 | 10.02 | 2.19 × 104 |
| M15 | Carboxylation | C21H21NO4 | 352.1547 | 107.0489, 135.0438, 144.0449, 244.0970 | 1.1 | 10.15 | 2.60 × 104 |
| M16 | Monohydroxylation | C21H23NO3 | 338.1754 | 107.0491, 135.0437, 144.0445, 230.1168, 264.1002 | 0.9 | 10.40 | 1.80 × 104 |
| M17 | Monohydroxylation | C21H23NO3 | 338.1753 | 107.0495, 135.0437, 160.0405, 230.1153 | 0.6 | 13.34 | 1.36 × 104 |
| M18 | O-demethylation | C20H21NO2 | 308.1650 | 121.0283, 132.0810, 144.0436, 188.1430, 214.1222 | 1.5 | 13.84 | 1.18 × 105 |