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Prediction of electron ionization mass spectra of О-alkyl methylphosphonothionofluoridates

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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.

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  1. 1.

    Convention on Prohibition of Development, Production, Stockpiling and Use of Chemical Weapons and on Their Destruction, Paris, GE.92-61926, 1993.

  2. 2.

    Ellison, D.H., Handbook of Chemical and Biological Warfare Agents, Boca Raton, FL: CRC Press, 2008.

  3. 3.

    OPCW Central Analytical Database, e-OCAD ver. 16, Technical Secretariat of the Organization for the Prohibition of Chemical Weapons, 2014.

  4. 4.

    NIST Mass Spectral Search Program for the NIST/EPA/NIH Mass Spectral Library, ver. 2.0, 2005.

  5. 5.

    Tkachuk, Yu.V., Morozik, Yu.I., and Dudkin, A.V., Russ. J. Gen. Chem., 2015, vol. 85, no. 3, p. 556.

  6. 6.

    Lebedev, A.T., Morozik, Yu.I., Myasoedov, B.F., Rybal’chenko, I.V., and Fomenko, P.V., Mass-Spektrom., 2007, vol. 4, no. 4, p. 255.

  7. 7.

    Lebedev, A.T., Mass-spektrometriya v organicheskoi khimii (Mass Spectrometry in Organic Chemistry), Moscow: BINOM, 2003.

  8. 8.

    Jianming, Wu, Igor, Ying Zhang, and Xin, Xu, Chem. Phys. Chem, 2010, vol. 11, no. 12, p. 2561.

  9. 9.

    Johnstone, R.A.W., Mass Spectrometry for Organic Chemists, Cambridge: Cambridge Univ. Press, 1972.

  10. 10.

    Bentley, T.W. and Johnstone, R.A.W., Mechanism and structure in mass spectrometry: A comparison with other chemical processes, in Advances in Physical Organic Chemistry, vol. 8, Gold, V., Ed., London: Academic, 1970.

  11. 11.

    Silverstein, R., Webster, F., and Kiemle, D., Spectrometric Identification of Organic Compounds, New York: Wiley, 2005, 7th ed.

  12. 12.

    Smirnov, A.O. and Morozik, Yu.I., Mass-Spektrom., 2008, vol. 5, no. 3, p. 211.

  13. 13.

    Galyaev, G.V., Morozik, Yu.I., and Smirnov, A.O., Russ. J. Gen. Chem., 2010, vol. 80, no. 8, p. 1593.

  14. 14.

    Morozik, Yu.I., Galyaev, G.V., and Smirnov, A.O., Mass-Spektrom., 2010, vol. 7, no. 3, p. 183.

  15. 15.

    Morozik, Yu.I., Smirnov, A.O., and Galyaev, G.V., Russ. J. Gen. Chem., 2011, vol. 81, no. 10, p. 2088.

  16. 16.

    Dudkin, A.V., Morozik, Yu.I., and Terent’ev, A.G., State registration of the computer program, Certificate no. 2015616493, 2015.

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Correspondence to A. V. Dudkin.

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Original Russian Text © Yu.I. Morozik, A.V. Dudkin, Yu.V. Tkachuk, I.V. Rybal’chenko, R.V. Khatymov, 2016, published in Mass-spektrometriya, 2016, Vol. 13, No. 1, pp. 36–43.

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Morozik, Y.I., Dudkin, A.V., Tkachuk, Y.V. et al. Prediction of electron ionization mass spectra of О-alkyl methylphosphonothionofluoridates. J Anal Chem 71, 1319–1325 (2016).

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  • electron ionization mass spectra
  • fragmentation of O-alkyl methylphosphonothionofluoridates
  • prediction of mass spectra