Simulation of the electron ionization mass spectra of the Novichok nerve agent

Novichok is one of the most feared and controversial nerve agents, which existence was confirmed only after the Salisbury attack in 2018. A new attack on August 2020, in Russia, was confirmed. After the 2018 attack, the agent was included in the list of the most dangerous chemicals of the Chemical Weapons Convention (CWC). However, information related to its electron ionization mass spectrometry (EI/MS), essential for unambiguous identification, is scarce. Therefore, investigations about Novichok EI/MS are urgent. In this work, we employed Born-Oppenheimer molecular dynamics through the Quantum Chemistry Electron Ionization Mass Spectrometry (QCEIMS) method to simulate and rationalize the EI/MS spectra and fragmentation pathways of 32 Novichok molecules recently incorporated into the CWC. The comparison of additional simulations with the measured EI spectrum of another Novichok analog is very favorable. A general scheme of the fragmentation pathways derived from simulation results was presented. The present results will be useful for elucidation and prediction of the EI spectra and fragmentation pathways of the dangerous Novichok nerve agent.

Automated summary

Novichok is a feared and controversial nerve agent that has been of concern in recent years. Its existence was only confirmed after the Salisbury attack in 2018, and it was subsequently included in the list of the most dangerous chemicals of the Chemical Weapons Convention. However, information related to its electron ionization mass spectrometry (EI/MS) is still scarce, making investigations into Novichok urgent.