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Cautereels J, Claeys M, Geldof D, et al. Quantum chemical mass spectrometry: ab initio prediction of electron ionization mass spectra and identification of new fragmentation pathways. J Mass Spectrom. 2016;51(8):602-614doi: 10.1002/jms.3791.
Cautereels, J., Claeys, M., Geldof, D., & Blockhuys, F. (2016). Quantum chemical mass spectrometry: ab initio prediction of electron ionization mass spectra and identification of new fragmentation pathways. Journal of mass spectrometry : JMS, 51(8), 602-614. https://doi.org/10.1002/jms.3791
Cautereels, Julie, et al. "Quantum chemical mass spectrometry: ab initio prediction of electron ionization mass spectra and identification of new fragmentation pathways." Journal of mass spectrometry : JMS vol. 51,8 (2016): 602-614. doi: https://doi.org/10.1002/jms.3791
Cautereels J, Claeys M, Geldof D, Blockhuys F. Quantum chemical mass spectrometry: ab initio prediction of electron ionization mass spectra and identification of new fragmentation pathways. J Mass Spectrom. 2016 Aug;51(8):602-614. doi: 10.1002/jms.3791. PMID: 28239969.
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J Mass Spectrom. 2016 Aug;51(8):602-614. doi: 10.1002/jms.3791.

Quantum chemical mass spectrometry: ab initio prediction of electron ionization mass spectra and identification of new fragmentation pathways.

Journal of mass spectrometry : JMS

Julie Cautereels, Magda Claeys, Davy Geldof, Frank Blockhuys

Affiliations

  1. Department of Chemistry, University of Antwerp, Groenenborgerlaan 171, B-2020, Antwerp, Belgium.
  2. Department of Pharmaceutical Sciences, University of Antwerp, Universiteitsplein 1, B-2610, Antwerp, Belgium.

PMID: 28239969 DOI: 10.1002/jms.3791

Abstract

The electron ionization mass spectra of four organic compounds are predicted based on the results of quantum chemical calculations at the DFT/B3LYP/6-311 + G* level of theory. This prediction is performed 'ab initio', i.e. without any prior knowledge of the thermodynamics or kinetics of the reactions under consideration. Using a set of rules determining which routes will be followed, the fragmentation of the molecules' bonds and the complete resulting fragmentation pathways are studied. The most likely fragmentation pathways are identified based on calculated reaction energies ΔE when bond cleavage is considered and on activation energies ΔE

Copyright © 2016 John Wiley & Sons, Ltd.

Keywords: MS/MS; Quantum Chemical Mass Spectrometry (QCMS2); density functional theory; fragmentation pathways; prediction of spectra

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