Determination of the structure of alkyl radicals in the series highly toxic organophosphorus compounds using mass spectrometry databases and Library Search
T14N4
A. V. Dudkina, Yu.I. Morozik, I.V. Rybal’chenko, A.G. Terentyev
On the basis of the discovered regularities in the formation of mass spectra of monofunctional compounds RX (R – alkyl radical, X-functional group), an approach to the identification of alkyl radicals attached to ether oxygen atom in the series of highly toxic organophosphorus compounds is proposed. The approach is based on the extraction of the hydrocarbon sub-spectrum from the mass spectrum of the analyte and its comparison with the hydrocarbon sub-spectra of known monofunctional compounds. Identification of alkyl radicals is carried out using simple metrics that characterize the coincidence of hydrocarbon subspectra. The results of the identification of alkyl (cycloalkyl) radicals in the series of O-alkyl(cycloalkyl)alkylphosphonofluoridates, and O-alkyl(cycloalkyl)-N,N-dialkylphosphoramidocyanidates show that ≥ 95% of the structures of the radicals of these compounds are within 10 positions of the search answer.
