Predicting Mass Spectra

We carry out computations, including ab initio direct dynamics simulations, to predict reactions occurring in mass spectrometers.

Laulhe, S; Bogdanov, B.; Johannes, L. M.; Gutierrez, O.; Harrison, J. G.; Tantillo, D. J.; Zhang, X.; Nantz, M. H. J. Mass Spectrom. 2012, 47, 676-686: "Fragmentation of Oxime and Silyl Oxime Ether Odd-electron Positive Ions by the McLafferty Rearrangement: New Insights on Structural Factors that Promote alpha,beta-Fragmentation"

Wang, S.; Kind, T.; Tantillo, D. J.; Fiehn, O. J. Cheminform. 2020, 12, 63: "Predicting in silico Electron Ionization Mass Spectra using Quantum Chemistry"

 

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