Elimination of water from the carboxyl group of GlyGlyH+.

  title={Elimination of water from the carboxyl group of GlyGlyH+.},
  author={B{\"u}lent Balta and Viktorya Aviyente and Chava Lifshitz},
  journal={Journal of the American Society for Mass Spectrometry},
  volume={14 10},
The elimination of water from the carboxyl group of protonated diglycine has been investigated by density functional theory calculations. The resulting structure is identical to the b(2) ion formed in the mass spectrometric fragmentation of protonated peptides (therefore named "b2" in this study). The most stable geometry of the fragment ion ("b2") is an O-protonated diketopiperazine. However, its formation is kinetically disfavored as it requires a free energy of 58.2 kcal/mol. The… CONTINUE READING
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