A Multicoincidence Study of Fragmentation Dynamics in Collision of gamma-Aminobutyric Acid with Low-Energy Ions

作者：Capron Michael; Diaz Tendero Sergio^*; Maclot Sylvain; Domaracka Alicja; Lattouf Elie; Lawicki Arkadiusz; Maisonny Remi; Chesnel Jean Yves; Mery Alain; Poully Jean Christophe; Rangama Jimmy; Adoui Lamri; Martin Fernando; Alcami Manuel; Rousseau Patrick; Huber Bernd A

来源：Chemistry - A European Journal, 2012, 18(30): 9321-9332.

DOI：10.1002/chem.201103922

• amino acids
• density functional calculations
• gas-phase reactions
• ion-molecule reactions
• mass spectrometry

Fragmentation of the ?-aminobutyric acid molecule (GABA, NH2(CH2)3COOH) following collisions with slow O6+ ions (v0.3?a.u.) was studied in the gas phase by a combined experimental and theoretical approach. In the experiments, a multicoincidence detection method was used to deduce the charge state of the GABA molecule before fragmentation. This is essential to unambiguously unravel the different fragmentation pathways. It was found that the molecular cations resulting from the collisions hardly survive the interaction and that the main dissociation channels correspond to formation of NH2CH2+, HCNH+, CH2CH2+, and COOH+ fragments. State-of-the-art quantum chemistry calculations allow different fragmentation mechanisms to be proposed from analysis of the relevant minima and transition states on the computed potential-energy surface. For example, the weak contribution at [M-18]+, where M is the mass of the parent ion, can be interpreted as resulting from H2O loss that follows molecular folding of the long carbon chain of the amino acid.

• 出版日期2012-7
• 单位中国地震局