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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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Publication details

The article was received on 20 Mar 2015, accepted on 19 May 2015 and first published on 27 May 2015


Article type: Paper
DOI: 10.1039/C5CP01628B
Citation: Phys. Chem. Chem. Phys., 2015,17, 16767-16778
  • Open access: Creative Commons BY-NC license
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    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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