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Conformation-Specific Spectroscopy of Peptide Fragment Ions in a Low-Temperature Ion Trap

Wassermann, Tobias ; Boyarkin, Oleg ; Paizs, Béla ; Rizzo, Thomas

In: Journal of The American Society for Mass Spectrometry, 2012, vol. 23, no. 6, p. 1029-1045

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    Titre
    • Conformation-Specific Spectroscopy of Peptide Fragment Ions in a Low-Temperature Ion Trap
    Auteur
    • Wassermann, Tobias. Laboratoire de Chimie Physique Moléculaire, École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland
    • Boyarkin, Oleg. Laboratoire de Chimie Physique Moléculaire, École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland
    • Paizs, Béla. Computational Proteomics Group, German Cancer Research Center, 69120, Heidelberg, Germany
    • Rizzo, Thomas. Laboratoire de Chimie Physique Moléculaire, École Polytechnique Fédérale de Lausanne, 1015, Lausanne, Switzerland
    Type de document
    • Postprint
    Langue
    • Anglais
    Publié dans
    • Journal of The American Society for Mass Spectrometry, 2012, vol. 23, no. 6, p. 1029-1045. Springer-Verlag
    Autre version électronique
    Identifiant OAI-PMH
    • oai:doc.rero.ch:322321
    Summary
    We have applied conformer-selective infrared-ultraviolet (IR-UV) double-resonance photofragment spectroscopy at low temperatures in an ion trap mass spectrometer for the spectroscopic characterization of peptide fragment ions. We investigate b- and a-type ions formed by collision-induced dissociation from protonated leucine-enkephalin. The vibrational analysis and assignment are supported by nitrogen-15 isotopic substitution of individual amino acid residues and assisted by density functional theory calculations. Under such conditions, b-type ions of different size are found to appear exclusively as linear oxazolone structures with protonation on the N-terminus, while a rearrangement reaction is confirmed for the a 4 ion in which the side chain of the C-terminal phenylalanine residue is transferred to the N-terminal side of the molecule. The vibrational spectra that we present here provide a particularly stringent test for theoretical approaches