Density functional theory –based predictions of ion intensity relationships in mass spectra of oligoalanines

摘要

We are able to predict the dominant peaks in mass spectra of short peptides. The relative intensities of the predicted peaks, as well as their dependence on temperature (collision energy, cone voltage, etc.), agree reasonably well with experimental data. The 'mobile proton' model combined with Boltzmann statistics seem to represent a sensible zeroth-order approximation. A model describing dynamics of collisional fragmentation of peptides in chambers of a masss pectrometer is necessary for improving predictions.