Table 2

Accurate mass fragment assignments for the MS/MS spectra of 2,2,6,6-TMPi and 2,2-DMPy metabolites of compound I

Measured Fragment Mass	Suggested Elemental Composition for the Fragment Ion	Proposed Fragment Ion Structure	Deviation from the Calculated Mass
Da			mDa	ppm
2,2,6,6-TMPi Metabolite
416.0139	C₂₀H₁₃N₃OCl₃ ⁺	⁺1.5	⁺3.6





442.0278	C₂₂H₁₅N₃OCl₃ ⁺	−0.3	−0.6




482.0574	C₂₅H₁₉N₃OCl₃ ⁺	−2.0	−4.1




2,2-DMPy Metabolite



416.0125	C₂₀H₁₃N₃OCl₃ ⁺	⁺0.1	⁺0.2




440.0130	C₂₂H₁₃N₃OCl₃ ⁺	⁺0.6	⁺1.3




457.0411	C₂₂H₁₆N₄OCl₃ ⁺	⁺2.1	⁺4.7




496.0752	C₂₆H₂₁N₃OCl₃ ⁺	⁺0.2	⁺0.4

The core structure of compound I is unaltered in these metabolites and is represented by the molecular formula C₂₀H₁₀Cl₃N₂O.