EI-MS and ESI-MS/MS study of O,O-dialkyl(diaryl) methylphosphonoselenoates

- For the first time, a new series of compounds, O,O-dialkyl(diaryl) methylphosphonoselenoates, listed in Schedule 2.B.04 of the Chemical Weapons Convention was synthesized and investigated by the electron-impact (EI) and electrospray ionization (ESI) mass spectrometry.
- The results would be valuable during toxic chemical destruction monitoring in support of chemical weapons convention (CWC) and for the verification of state-parties activities, based on CWC context.
- General EI and ESI fragmentation pathways were proposed and discussed, and collision-induced dissociation studies of the protonated derivatives of 4 were performed to confirm proposed fragment structures by analyzing fragment ions of deuterated analogs.

For the first time, a new series of compounds, O,O-dialkyl(diaryl) methylphosphonoselenoates, listed in Schedule 2.B.04 of the Chemical Weapons Convention was synthesized and investigated by the electron-impact (EI) and electrospray ionization (ESI) mass spectrometry. General EI and ESI fragmentation pathways were proposed and confirmed by analyzing fragment ions of deuterated analogs and by the use of density functional theory (DFT) calculations. Several novel fragmentations and rearrangements, involving an intramolecular selenono-selenolo rearrangement have been observed. The study also suggests that a previously unknown nucleophilic aromatic substitution reaction takes place during the fragmentation process.

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