Monte Carlo/RRKM/classical trajectories modeling of collisional excitation and dissociation of n-butylbenzene ion in multipole collision cells of tandem mass spectrometers

Vadim D Knyazev; Stephen E Stein

doi:10.1021/jp101526m

Monte Carlo/RRKM/classical trajectories modeling of collisional excitation and dissociation of n-butylbenzene ion in multipole collision cells of tandem mass spectrometers

J Phys Chem A. 2010 Jun 10;114(22):6384-93. doi: 10.1021/jp101526m.

Authors

Vadim D Knyazev¹, Stephen E Stein

Affiliation

¹ Chemical and Biochemical Reference Data Division, National Institute of Standards and Technology, Gaithersburg, Maryland 20899, USA. knyazev@cua.edu

PMID: 20481494
DOI: 10.1021/jp101526m

Abstract

The two-channel reaction of collision-induced dissociation (CID) of the n-butylbenzene cation under the conditions of multipole collision cells of tandem mass spectrometers was studied computationally. The results were compared with the experimental data from earlier CID studies. The Monte Carlo method used includes simulation of the trajectories of flight of the parent (n-C(4)H(9)C(6)H(5)(+)) and the product (C(7)H(7)(+) and C(7)H(8)(+)) ions in the electromagnetic field of multipole ion guides and collision cells, classical trajectory modeling of collisional activation and scattering of ions, and RRKM modeling of the parent ion decomposition. Experimental information on the energy dependences of the rates of the n-butylbenzene cation dissociation via two channels was used to create an RRKM model of the reaction. Effects of uncertainties in the critical parameters of the model of the reaction and the collision cells on the results of calculations were evaluated and shown to be minor. The results of modeling demonstrate a good agreement with experiment, providing support for the applied computational method in general and the use of classical trajectory modeling of collisional activation of ions in particular.