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

Vol 2, 2023 - 164947
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Abstract
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.

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Institutions
  • 1 Exército Brasileiro / Instituto de Defesa Química, Biológica e Nuclear (IDQBRN)
  • 2 Exército Brasileiro / Instituto Militar de Engenharia (IME)
  • 3 Ministério da Ciência, Tecnologia e Inovação/ Coordenação-Geral de Bens Sensíveis (CGBS)
Track
  • Molecular Dynamics
Keywords
Novichok; Fragmentation pathways; Mass Spectrometry; molecular dynamics