Issue 30, 2017

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

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

Supplementary files

Article information

Article type
Paper
Submitted
10 Feb 2017
Accepted
23 Mar 2017
First published
27 Mar 2017

Phys. Chem. Chem. Phys., 2017,19, 19609-19618

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

To request permission to reproduce material from this article, please go to the Copyright Clearance Center request page.

If you are an author contributing to an RSC publication, you do not need to request permission provided correct acknowledgement is given.

If you are the author of this article, you do not need to request permission to reproduce figures and diagrams provided correct acknowledgement is given. If you want to reproduce the whole article in a third-party publication (excluding your thesis/dissertation for which permission is not required) please go to the Copyright Clearance Center request page.

Read more about how to correctly acknowledge RSC content.

Social activity

Spotlight

Advertisements