Monte Carlo / RRKM / Classical Trajectories Modeling of Collisional Excitation and Dissociation of n-Butylbenzene Ion in Multipole Collision Cells of Tandem Mass Spectrometers

Published

May 18, 2010

Author(s)

Vadim D. Knyazev, Stephen Stein

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-C₄H₉C₆H₅⁺) and the product (C₇H₇⁺ and C₇H₈⁺) 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.

Citation

Journal of Physical Chemistry A

Volume

114

Issue

22

Pub Type

Journals

Keywords

classical trajectories, collision-induced dissociation, collisional activation, n-butylbenzene, tandem mass spectrometer, Monte Carlo method, RRKM

Citation

Knyazev, V. and Stein, S. (2010), Monte Carlo / RRKM / Classical Trajectories Modeling of Collisional Excitation and Dissociation of n-Butylbenzene Ion in Multipole Collision Cells of Tandem Mass Spectrometers, Journal of Physical Chemistry A (Accessed October 10, 2025)