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Issue 30, 2017
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Production of doubly-charged highly reactive species from the long-chain amino acid GABA initiated by Ar9+ ionization

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Abstract

We present a combined experimental and theoretical study of the fragmentation of multiply-charged γ-aminobutyric acid molecules (GABAz+, z = 2, 3) in the gas phase. The combination of ab initio molecular dynamics simulations with multiple-coincidence mass spectrometry techniques allows us to observe and identify doubly-charged fragments in coincidence with another charged moiety. The present results indicate that double and triple electron capture lead to the formation of doubly-charged reactive nitrogen and oxygen species (RNS and ROS) with different probabilities due to the different charge localisation and fragmentation behaviour of GABA2+ and GABA3+. The MD simulations unravel the fast (femtosecond) formation of large doubly charged species, observed on the experimental microsecond timescale. The excess of positive charge is stabilised by the presence of cyclic X-member (X = 3–5) ring structures. 5-Member cyclic molecules can sequentially evaporate neutral moieties, such as H2, H2O and CO2, leading to smaller doubly charged fragments as those observed in the experiments.

Graphical abstract: Production of doubly-charged highly reactive species from the long-chain amino acid GABA initiated by Ar9+ ionization

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Article information


Submitted
10 Feb 2017
Accepted
23 Mar 2017
First published
27 Mar 2017

Phys. Chem. Chem. Phys., 2017,19, 19609-19618
Article type
Paper

Production of doubly-charged highly reactive species from the long-chain amino acid GABA initiated by Ar9+ ionization

D. G. Piekarski, R. Delaunay, A. Mika, S. Maclot, L. Adoui, F. Martín, M. Alcamí, B. A. Huber, P. Rousseau, S. Díaz-Tendero and A. Domaracka, Phys. Chem. Chem. Phys., 2017, 19, 19609
DOI: 10.1039/C7CP00903H

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