Structural elucidation of V‐type nerve agents by liquid chromatography/electrospray ionization mass spectrometry

Abstract

V-nerve agents present information-poor spectra, both in GC-EI-MS and LC-ESI-MS/MS, with dominant fragments/product ions corresponding to the amine-containing residue. Hence, derivatives/isomers with the same amine residue exhibit similar mass spectral patterns, leading to ambiguity in the phosphonate structure. We present a simple approach for their structural elucidation based on two complementary experiments: ESI-MS/MS of the original compound, which provides information about the amine moiety, and ESI-MS/MS of the phosphonic acid hydrolysis products generated by N-iodosuccinimide, which provides ions' characteristic of the phosphonate structure. This approach enables the structural elucidation of the original V-agents with a higher degree of certainty.