Table 2.
Retention times (tR), molecular formulae, observed molecular ions, mass errors, product ions, and biotransformation of fargesin and its metabolites identified after incubation of 10 μM fargesin with human, dog, monkey, mouse, and rat hepatocytes at 37 °C
| Metabolite | tR (min) | Molecular formula | Detected [M + NH4]+ (m/z) | Mass error (ppm) | Product ions (m/z) | Biotransformation |
|---|---|---|---|---|---|---|
| Fargesin | 20.56 | C21H22O6 | 388.17548 | 0.03 | 135.04388, 151.07513, 203.07022, 233.08055, 249.11177, 353.13803 | |
| M1 | 5.87 | C20H22O6 | 376.17593 | 1.22 | 123.04385, 151.07544, 191.06989, 221.08063, 249.11093, 341.13812 | O-demethylenation |
| M1-G | 2.35 | C26H30O12 | 552.20776 | 0.36 | 191.06966, 221.08070, 249.11020, 341.13760, 517.16846 | O-demethylenation and glucuronidation |
| M1-S | 3.14 | C20H22O9S | 456.13129 | −2.19 | 123.04344, 249.11234, 271.02643, 301.03720, 341.13879, 376.17484, 421.09473 | O-demethylenation and sulfation |
| M2 | 14.18 | C20H20O6 | 374.15967 | −0.40 | 135.04411, 137.05966, 203.07039, 233.08035, 235.09657, 339.12103 | O-demethylation |
| M3 | 15.46 | C20H20O6 | 374.15976 | −0.16 | 135.04417, 137.05978, 203.07045, 233.08090, 235.09656, 339.12311 | O-demethylation |
| M2-G | 3.55 | C26H28O12 | 550.19257 | 1.20 | 203.06995, 233.08055, 235.09608, 339.12250 | O-demethylation and glucuronidation |
| M2-S | 5.20 | C20H20O9S | 454.11606 | −1.28 | 135.04382, 233.08055, 315.05307, 339.12241, 374.15915, 419.07907 | O-demethylation and sulfation |
| M3-S | 6.04 | C20H20O9S | 454.11685 | 0.46 | 135.04407, 233.08089, 315.05330, 339.12283, 374.15967, 419.07959 | O-demethylation and sulfation |
| M4 | 9.61 | C21H24O6 | 390.19040 | −1.85 | 137.05954, 151.07513, 205.08569, 235.09628, 249.11174, 355.15353 | O-demethylenation and O-methylation |
| M5 | 11.08 | C21H24O6 | 390.19116 | 0.10 | 137.05988, 151.07544, 205.08586, 235.09680, 249.11200, 355.15384 | O-demethylenation and O-methylation |
| M4-G | 2.06 | C27H32O12 | 566.22186 | −2.38 | 235.09625, 249.11206, 355.15320 | O-demethylenation, O-methylation, and glucuronidation |
| M5-G | 2.87 | C27H32O12 | 566.22375 | 0.95 | 235.09702, 249.11147, 355.15448 | O-demethylenation, O-methylation, and glucuronidation |
| M4-S | 3.12 | C21H24O9S | 470.14792 | −0.04 | 235.09683, 249.11256, 315.05347, 355.15262, 390.19131, 435.11053 | O-demethylenation, O-methylation, and sulfation |
| M5-S | 3.87 | C21H24O9S | 470.14795 | 0.02 | 235.09674, 249.11244, 315.05365, 355.15466, 390.18954, 435.11108 | O-demethylenation, O-methylation, and sulfation |