Table 2.
Retention time (tR), molecular formulae, observed molecular ions, mass errors, product ions, and biotransformation of DWP16001 and its metabolites identified in mouse, rat, dog, monkey, and human hepatocytes.
| Compound | tR (min) | Elemental Composition | Observed [M+NH4]+ (m/z) | Mass Error (ppm) | Product Ions (m/z) | Biotransformation |
|---|---|---|---|---|---|---|
| DWP16001 | 9.4 | C24H31O6NCl | 464.1829 | −1.08 | 327.1140, 311.0675, 209.0361, 131.0854 | |
| M1 | 8.8 | C24H31O7NCl | 480.1781 | −0.62 | 427.1303, 409.1196, 325.0985, 309.0519, 207.0205, 131.0855 | Monohydroxylation |
| M2 | 8.0 | C24H31O7NCl | 480.1793 | 1.87 | 445.1405, 427.1301, 409.1193, 343.1093, 209.0361, 147.0803 | Monohydroxylation |
| M3 | 8.4 | C24H31O8NCl | 496.1727 | −1.21 | 479.1462, 443.1249, 425.1142, 383.1048, 341.0931, 131.0854 | Hydroxylation + oxidation |
| M4 | 7.4 | C24H31O8NCl | 496.1723 | −2.02 | 479.1468, 443.1257, 425.1151, 407.1046, 207.0208, 147.0804 | Dihydroxylation |
| M5 | 8.0 | C24H31O8NCl | 496.1728 | -1.01 | 479.1471, 443.1261, 425.0962, 359.1047, 163.0751 | Dihydroxylation |
| U1 | 8.1 | C30H39O12NCl | 640.2161 | 0.94 | 464.1826, 327.1149, 311.0678, 131.0856 | Glucuronidation |
| U2 | 9.1 | C30H39O12NCl | 640.2145 | −1.56 | 447.1571, 327.1149, 311.0680, 131.0857 | Glucuronidation |
| U3 | 8.6 | C30H39O12NCl | 640.2150 | −0.78 | 464.1833, 447.1566, 327.1143, 311.0678, 131.0854 | Glucuronidation |
| U4 | 8.1 | C30H39O13NCl | 656.2099 | −0.76 | 463.1516, 445.1410, 325.0987, 309.0522, 207.0205, 131.0855 | Hydroxylation + glucuronidation |
| U5 | 8.6 | C30H39O13NCl | 656.2099 | −0.76 | 445.1397, 325.0987, 309.0522, 207.0206, 131.0855 | Hydroxylation + glucuronidation |