Experimental and molecular dynamics simulation ESI-CID spectrum of a Novichok nerve agent analog

Mass spectrometry is essential to identify compounds related to the Chemical Weapons Convention. Due to the handling risks, a theoretical approach to study these compounds is also highly desirable. We synthetized a Novichok surrogate and measured electron ionization (EI) and electrospray ionization (ESI) mass spectra. Then we carried out QCxMS molecular dynamics simulations of the ESI-CID process. 14 out of the 15 fragments generated experimentally were identified (signal coverage of 93.3%). A detailed view of dissociation mechanisms was obtained for experimentally measured spectra.