title: Unusual hydroxyl migration in the fragmentation of β-alanine dication in the gas phase.
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.
authors.affiliation: Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid, Spain. dariusz.piekarski@uam.es sergio.diaztendero@uam.es.
authors.forename: Dariusz Grzegorz
authors.initials: DG
authors.lastname: Piekarski
authors.forename: Rudy
authors.initials: R
authors.lastname: Delaunay
authors.forename: Sylvain
authors.initials: S
authors.lastname: Maclot
authors.forename: Lamri
authors.initials: L
authors.lastname: Adoui
authors.forename: Fernando
authors.initials: F
authors.lastname: Martín
authors.forename: Manuel
authors.initials: M
authors.lastname: Alcamí
authors.forename: Bernd A
authors.initials: BA
authors.lastname: Huber
authors.forename: Patrick
authors.initials: P
authors.lastname: Rousseau
authors.forename: Alicja
authors.initials: A
authors.lastname: Domaracka
authors.forename: Sergio
authors.initials: S
authors.lastname: Díaz-Tendero
mesh_terms: D002412:Cations / Q000737:chemistry; D005740:Gases / Q000737:chemistry*; D006878:Hydroxides / Q000737:chemistry*; D056004:Molecular Dynamics Simulation; D015091:beta-Alanine / Q000737:chemistry*
chemical_list: D002412:Cations; D005740:Gases; D006878:Hydroxides; D015091:beta-Alanine; C031356:hydroxide ion