Prediction of electron ionization mass spectra of О -alkyl methylphosphonothionofluoridates

Electron ionization mass spectra of poorly studied toxic alkyl methylphosphonothionofluoridates and alkyl methylphosphonofluoridates are discussed. It is demonstrated that the compounds are decomposed in accordance with the general scheme of fragmentation of monofunctional organic compounds RX (X is a functional group), proposed previously. At the same time, noticeable differences between the corresponding mass spectra are found. The most important difference occurs in their alkene subspectra containing a peak of alkene ion [R–H]+• and peaks of its decay products. A method was developed for the simulation of mass spectra of unknown alkyl methylphosphonothionofluoridates by transforming available mass spectra of their oxygen analogues.