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Keywords:

  • density functional calculations;
  • iminium ions;
  • mass spectrometry;
  • molecular dynamics;
  • peptides
Thumbnail image of graphical abstract

Stay positive! Dissociation of a lanthanum complex of triglycine generates a novel diprotonated iminium ion (see picture; gray C, white H, light blue La, dark blue N, red O), which undergoes rich fragmentations. This class of peptide fragment ions provides a system to model multiple charge effects and is potentially useful in peptide sequencing.