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Issue 26, 2015
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Unusual hydroxyl migration in the fragmentation of β-alanine dication in the gas phase

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Abstract

We present a combined experimental and theoretical study of the fragmentation of doubly positively charged β-alanine molecules in the gas phase. The dissociation of the produced dicationic molecules, induced by low-energy ion collisions, is analysed by coincidence mass spectrometric techniques; the coupling with ab initio molecular dynamics simulations allows rationalisation of the experimental observations. The present strategy gives deeper insights into the chemical mechanisms of multiply charged amino acids in the gas phase. In the case of the β-alanine dication, in addition to the expected Coulomb explosion and hydrogen migration processes, we have found evidence of hydroxyl-group migration, which leads to unusual fragmentation products, such as hydroxymethyl cation, and is necessary to explain some of the observed dominant channels.

Graphical abstract: Unusual hydroxyl migration in the fragmentation of β-alanine dication in the gas phase

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Article information


Submitted
20 Mar 2015
Accepted
19 May 2015
First published
27 May 2015

This article is Open Access

Phys. Chem. Chem. Phys., 2015,17, 16767-16778
Article type
Paper

Unusual hydroxyl migration in the fragmentation of β-alanine dication in the gas phase

D. G. Piekarski, R. Delaunay, S. Maclot, L. Adoui, F. Martín, M. Alcamí, B. A. Huber, P. Rousseau, A. Domaracka and S. Díaz-Tendero, Phys. Chem. Chem. Phys., 2015, 17, 16767
DOI: 10.1039/C5CP01628B

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