engleski

Gas-phase interaction of protonated lysine with water

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.

gas-phase interaction ; H/D exchange ; reaction mechanism ; DFT ; FTICR MS

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