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Application of 1D 15 N and Band-Selective 2D 1 H-15 N CLIP-HSQMBC to Detect 35/37 Cl Isotope Effect on Nitrogen for Unequivocal Structure Elucidation of the N-Cl Moiety in Molecules.

An impurity, designated MS204, was isolated from a scale-up production of an intermediate toward the synthesis of an active pharmaceutical ingredient. Structural elucidation of this chloro-containing impurity was performed based on the analysis of the MS and NMR data. Band-selective 2D 1 H-15 N CLIP-HSQMBC experiment was developed to unequivocally identify the ionic N-Cl moiety in the molecule by discovering the two isotope-shifted nitrogen peaks as 3 to 1 ratio separated by about 1 Δ15 N(37/35 Cl) = 19.6 ppb (1.19 Hz) due to the Cl isotope effect. 1D 15 N and 2D 1 H-15 N CLIP-HSQMBC experiments were applied to commercially available compounds to further confirm the techniques by detecting the isotope shift of nitrogen peaks for the N-Cl moiety in molecules.