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Issue 43, 2014
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First principles calculation of electron ionization mass spectra for selected organic drug molecules

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Abstract

This study presents a showcase for the novel Quantum Chemistry Electron Ionization Mass Spectrometry (QCEIMS) method on five FDA-approved drugs. The method allows a first-principles electronic structure-based prediction of EI mass spectra in principle for any molecule. The systems in this case study are organic substances of nominal masses between 404 and 853 atomic mass units and cover a wide range of functional groups and organic molecular structure motifs. The results demonstrate the widespread applicability of the QCEIMS method for the unbiased computation of EI mass spectra even for larger molecules. Its strengths compared to standard (static) or database driven approaches in such cases are highlighted. Weak points regarding the required computation times or the approximate character of the employed QC methods are also discussed. We propose QCEIMS as a viable and robust way of predicting EI mass spectra for sizeable organic molecules relevant to medicinal and pharmaceutical chemistry.

Graphical abstract: First principles calculation of electron ionization mass spectra for selected organic drug molecules

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Supplementary files

Article information


Submitted
05 Aug 2014
Accepted
08 Sep 2014
First published
08 Sep 2014

Org. Biomol. Chem., 2014,12, 8737-8744
Article type
Paper
Author version available

First principles calculation of electron ionization mass spectra for selected organic drug molecules

C. A. Bauer and S. Grimme, Org. Biomol. Chem., 2014, 12, 8737
DOI: 10.1039/C4OB01668H

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