UV Photodissociation of Proline-containing Peptide Ions: Insights from Molecular Dynamics

Autor: Zeljka Sanader, Vlasta Bonacic-Koutecky, Marion Girod, Rodolphe Antoine, Philippe Dugourd, Marin Vojkovic, Luke MacAleese, Jérôme Lemoine
Přispěvatelé: Institut des Sciences Analytiques (ISA), Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS), ANABIO-MS - Analyse biomoléculaire par spectrométrie de masse - Biological Analysis by Mass Spectrometry, Université de Lyon-Université de Lyon-Centre National de la Recherche Scientifique (CNRS)-Institut de Chimie du CNRS (INC)-Université Claude Bernard Lyon 1 (UCBL), ICAST, University of Split, Institut Lumière Matière [Villeurbanne] (ILM), Université Claude Bernard Lyon 1 (UCBL), Inst Chem, Humboldt-Universität zu Berlin, V.B.-K. and P.D. would like to thank the CNRS NCBA international laboratory. V.B.-K. gratefully acknowledges support from the Deutsche Forschungsgemeinschaft (DFG FOR1282) and Split-Dalmatia County. The research leading to these results has received funding from the European Research Council under the European Union's Seventh Framework Programme (FP7/2007-2013 Grant agreement No320659)., European Project, Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS), Université de Lyon-Université de Lyon-Institut de Chimie du CNRS (INC)-Centre National de la Recherche Scientifique (CNRS)-Université Claude Bernard Lyon 1 (UCBL), Humboldt University Of Berlin
Rok vydání: 2014
Předmět:
H/D exchange
Proline
Absorption spectroscopy
Collision-induced dissociation
Ultraviolet Rays
Proline-containing peptides
Analytical chemistry
Molecular Dynamics Simulation
Molecular dynamics
010402 general chemistry
Tandem mass spectrometry
GAS-PHASE
01 natural sciences
Dissociation (chemistry)
Ion
TRYPTIC PEPTIDES
Fragmentation (mass spectrometry)
Fragmentation
[CHIM.ANAL]Chemical Sciences/Analytical chemistry
Structural Biology
ELECTRON PHOTODETACHMENT DISSOCIATION
[CHIM]Chemical Sciences
Spectroscopy
SURFACE-INDUCED DISSOCIATION
[PHYS]Physics [physics]
Photolysis
Photodissociation
Chemistry
010401 analytical chemistry
DISSOCIATION MASS-SPECTROMETRY
SEQUENCE-ANALYSIS
Laser induced dissociation
proline-containing peptides
fragmentation
molecular dynamics
Deuterium Exchange Measurement
DETACHMENT DISSOCIATION
0104 chemical sciences
Crystallography
CAPTURE DISSOCIATION
Peptides
PROTONATED PEPTIDES
Zdroj: Journal of The American Society for Mass Spectrometry
Journal of The American Society for Mass Spectrometry, Springer Verlag (Germany), 2015, 26 (3), pp.432-443. ⟨10.1007/s13361-014-1038-1⟩
Journal of The American Society for Mass Spectrometry, 2015, 26 (3), pp.432-443. ⟨10.1007/s13361-014-1038-1⟩
ISSN: 1044-0305
1879-1123
DOI: 10.1007/s13361-014-1038-1
Popis: International audience; UV photodissociation of proline-containing peptide ions leads to unusual product ions. In this paper, we report laser-induced dissociation of a series of proline-containing peptides at 213 nm. We observe specific fragmentation pathways corresponding to the formation of (y-2), (a + 2) and (b + 2) fragment ions. This was not observed at 266 nm or for peptides which do not contain proline residues. In order to obtain insights into the fragmentation dynamics at 213 nm, a small peptide (RPK for arginine-proline-lysine) was studied both theoretically and experimentally. Calculations of absorption spectra and non-adiabatic molecular dynamics (MD) were made. Second and third excited singlet states, S2 and S3, lie close to 213 nm. Non-adiabatic MD simulation starting from S2 and S3 shows that these transitions are followed by C-C and C-N bond activation close to the proline residue. After this first relaxation step, consecutive rearrangements and proton transfers are required to produce unusual (y-2), (a + 2) and (b + 2) fragment ions. These fragmentation mechanisms were confirmed by H/D exchange experiments.
Databáze: OpenAIRE
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