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Gas-phase interaction of protonated lysine with water

Rožman, Marko; Srzić, Dunja; Klasinc, Leo (2006) Gas-phase interaction of protonated lysine with water. International Journal of Mass Spectrometry, 253 (3). pp. 201-206. ISSN 1387-3806

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Gas-phase interaction of LysH+ with D2O has been investigated in order to elucidate the H/D exchange reaction mechanism and possibility of water assisted ion-zwitterion structure formation. The proceed of the interaction is modeled by DFT calculations. Potential energy profiles for: the perturbation from ion-molecule to ion-zwitterion structure, the “ flip-flop” and the “ bridging” mechanism are presented. Analysis of H/D exchange kinetics results for LysH+ with D2O and CD3OD measured in a FTICR mass spectrometer agree with ion-molecule structure of LysH+. Both experimental and theoretical findings suggest that during interaction of LysH+ with D2O isotopic exchange is favored over the water assisted conformational change from ion-molecule into ion-zwitterion structure.

Item Type: Article
Uncontrolled Keywords: gas-phase interaction; H/D exchange; reaction mechanism; DFT; FTICR MS
Subjects: NATURAL SCIENCES > Chemistry
Divisions: Division of Physical Chemistry
Depositing User: Kristina Ciglar
Date Deposited: 17 Jan 2017 09:42
DOI: 10.1016/j.ijms.2006.03.001

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