Collision-induced dissociation tandem mass spectrometry (CID-MS2) is carried out for tripeptides GlyGlyGly and PheGlyGly bound to alkali metal cations (Li+, Na+, K+, Rb+, and Cs+) generated through electrospray ionization. Peptide fragmentation patterns are dependent upon the identities of the cations, and extended density functional theory calculations suggests correlations between the ion-ligand interaction energy and (1) the average cation-carbonyl oxygen distance, and (2) the metal ionic radius.

Structures of tripeptides bound to alkali metal cations

247th National Meeting (2014)

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