The main pathways of the leucine (C6H13NO2) molecule fragment yield are suggested based on the new data on this molecule fragmentation obtained using a mass spectrometric technique in combination with an extensive density functional theory (DFT) approach. The mass spectrum of leucine was measured and the most intensive peaks of them identified. The absolute values of the appearance energies for some ion fragments were experimentally measured, theoretically calculated and analyzed. Two leucine conformers were chosen to interpret the experimental results and predict the most probable fragmentation pathways.
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