Ion mobility and mass spectrometric investigations of organophosphates related to chemical warfare agents and pesticides

摘要: A commercial Ion Mobility Spectrometer that is designed to detect Chemical Warfare Agents (CWAs), modified by the addition of a second ion gate, and connected Trap Mass (ITMS). The gate allows selection individual mobility peaks for m/z analysis in ITMS. This was demonstrated with organophosphorus ester ions (CWA nerve gas simulants). ITMS used perform isolation fragmentation CWA simulants produced IMS. For organophosphates dimethyl methylphosphonate, diethyl methylphosphonate diisopropyl two were observed, which are shown be ammoniated monomer dimer ions. Using an ElectroSpray Ionisation (ESI) - ITMS, pathway ethylphosphonate (DMEP) investigated. isotopomers DMEP have unusual fragmentations, density functional theory calculations aid interpretation mechanisms involved these fragmentations. Of note, it entropy must taken into consideration, hence free energy final transition mechanism, so true rate-limiting steps can determined. Preliminary fragmentations using ESI-ITMS eighteen other esters been undertaken. These give insight as will require further investigations involving Density Functional Theory (DFT) deuterated fully understand involved.