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Fragmentation of an alkali metal-attached peptide probed by collision-induced dissociation fourier transform mass spectrometry and computational methodology.

Authors
  • Tomlinson, M J
  • Scott, J R
  • Wilkins, C L
  • Wright, J B
  • White, W E
Type
Published Article
Journal
Journal of mass spectrometry : JMS
Publication Date
Sep 01, 1999
Volume
34
Issue
9
Pages
958–968
Identifiers
PMID: 10491592
Source
Medline
License
Unknown

Abstract

Collision-induced dissociation of metal-cationized N-CBZ-Gly-Pro-Gly-Pro-Ala was studied by Fourier transform mass spectrometry. Lithium-, sodium-, potassium- and rubidium-cationized peptide species were generated by matrix-assisted laser desorption/ionization (MALDI) using 2,5-dihydroxybenzoic acid as matrix, together with appropriate metal salts. The experimental mass spectrometric results were interpreted with the aid of Monte Carlo conformational searches using the Amber(*) force field, together with ab initio molecular orbital calculations with Gaussian-94 for the singly lithium- and potassium-cationized peptides. It is concluded that metal coordination plays a key role in guiding the gas-phase fragmentation of the cationized peptide. In contrast to lithium and sodium, potassium and rubidium apparently do not coordinate to the C-terminal carbonyl. When the peptide is cationized with the two smaller alkali metals, losses corresponding to alanine and CBZ are observed, while the coordination of potassium and rubidium results in only CBZ loss upon dissociation.

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