TABLE 2

Fragmentation patterns of KAF156 and metabolites under negative 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	410.1792	C₂₂H₂₂N₅OF₂	410, 335, 310
M3	205.9927	C₆H₅NO₄FS	206, 188, 126, 106
M5	230.0126	C₈H₈NO₅S	230, 213, 150, 107, 97
M7	167.0145	C₈H₄FO₃	167, 139, 95, 75
M10	168.0468	C₈H₇NO₂F	168, 126, 106
M10.1	169.0309	C₈H₆FO₃	169, 125, 95
M11	248.0030	C₈H₇NO₅FS	248, 168, 126, 97
M12	196.0416	C₉H₇FNO₃	196, 153, 95
M43	260.0525	C₁₄H₈NO₂F₂	260, 232, 206, 166, 149, 136, 116, 110, 95

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