TABLE 1

Fragmentation patterns of KAF156 and metabolites under positive ion mode

Structural characterization of metabolites was carried out by LC-MS/MS analysis with accurate mass measurements. The proposed structures of the metabolites were based on their elemental composition derived from accurate mass measurements and fragment ions in their data dependent MS² and MS³ mass spectra. Comparison of metabolite fragment ions with those of KAF156 allowed the assignment of regions of biotransformation.

Compound	[MH⁺] m/z	Elemental Formula	Diagnostic Fragment Ions^a
KAF156	412.1959	C₂₂H₂₄N₅OF₂	412, 312, 245, 124, 101, 72
M19	410.2000	C₂₂H₂₅N₅O₂F	410, 310, 243,122, 101
M24	431.1909	C₂₂H₂₅N₄O₃F₂	431, 413, 373, 231
M27	452.2107	C₂₄H₂₇N₅O₃F	452, 310, 243, 143, 101
M28	411.1844	C₂₂H₂₄N₄O₃F	411, 310, 243, 200, 102
M31	428.1898	C₂₂H₂₄N₅O₂F₂	428, 410, 371, 312, 307, 207, 168, 123, 111, 95, 70
M33	383.1693	C₂₁H₂₁N₄OF₂	383, 355, 339, 312, 245, 124, 122
M35	444.1847	C₂₂H₂₄N₅O₃F₂	444, 426, 383, 369, 329, 312, 290, 286, 245, 193, 141, 123, 98, 70
M35.8	428.1890	C₂₂H₂₄N₅O₂F₂	428, 410, 371, 331, 314, 288, 245, 220, 177, 141, 124, 98, 70
M36	454.2061	C₂₄H₂₆N₅O₂F₂	454, 312, 245, 143, 101
M37	429.1720	C₂₂H₂₃N₄O₃F₂	429, 383, 355, 312, 272, 245, 124, 84
M37.7	413.1794	C₂₂H₂₃N₄O₂F₂	413, 312, 245, 124, 102

↵^a The most abundant fragment ions are highlighted in bold.