1. Controlling the diversity of ion-induced fragmentation pathways by N-methylation of amino acids
- Author
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Darío Barreiro-Lage, Chiara Nicolafrancesco, Jaroslav Kočišek, Alberto Luna, Janina Kopyra, Manuel Alcamí, Bernd A. Huber, Fernando Martín, Alicja Domaracka, Patrick Rousseau, Sergio Díaz-Tendero, Departamento de Química, Módulo 13, Universidad Autónoma de Madrid, 28049 Madrid (Spain), Atomes, Molécules et Agrégats (AMA), Centre de recherche sur les Ions, les MAtériaux et la Photonique (CIMAP - UMR 6252), Université de Caen Normandie (UNICAEN), Normandie Université (NU)-Normandie Université (NU)-École Nationale Supérieure d'Ingénieurs de Caen (ENSICAEN), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Centre National de la Recherche Scientifique (CNRS)-Institut de Recherche sur les Matériaux Avancés (IRMA), Normandie Université (NU)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Normandie Université (NU)-Institut national des sciences appliquées Rouen Normandie (INSA Rouen Normandie), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Commissariat à l'énergie atomique et aux énergies alternatives (CEA)-Université de Rouen Normandie (UNIROUEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS)-Université de Caen Normandie (UNICAEN), Institut National des Sciences Appliquées (INSA)-Normandie Université (NU)-Institut National des Sciences Appliquées (INSA)-Centre National de la Recherche Scientifique (CNRS), Synchrotron SOLEIL (SSOLEIL), Centre National de la Recherche Scientifique (CNRS), J. Heyrovský Institute of Physical Chemistry of the ASCR, Czech Academy of Sciences [Prague] (CAS), Centro de Computación Científica (CCC-UAM), Universidad Autónoma de Madrid (UAM), Siedlce University of Natural Sciences and Humanities, Departamento de Química, Modulo 13, Universidad Autónoma de Madrid, Instituto IMDEA Nanociencia [Madrid], Instituto Imdea Nanociencia, Institute for Advanced Research in Chemical Science (IAdChem) (IAdChem), and Departamento de Física Teórica de la Materia Condensada and Condensed Matter Physics Center (IFIMAC)
- Subjects
[PHYS.PHYS.PHYS-ATM-PH]Physics [physics]/Physics [physics]/Atomic and Molecular Clusters [physics.atm-clus] ,General Physics and Astronomy ,Physical and Theoretical Chemistry - Abstract
International audience; We present a combined experimental and theoretical study of the fragmentation of singly and doubly N-methylated glycine (sarcosine and N,N-dimethyl glycine, respectively) induced by low-energy (keV) O6+ ions. Multicoincidence mass spectrometry techniques and quantum chemistry simulations (ab initio molecular dynamics and density functional theory) allow us to characterise different fragmentation pathways as well as the associated mechanisms. We focus on the fragmentation of doubly ionised species, for which coincidence measurements provide unambiguous information on the origin of the various charged fragments. We have found that single N-methylation leads to a larger variety of fragmentation channels than in no methylation of glycine, while double N-methylation effectively closes many of these fragmentation channels, including some of those appearing in pristine glycine. Importantly, the closure of fragmentation channels in the latter case does not imply a protective effect by the methyl group.
- Published
- 2022