ArticleJournal of the American Society for Mass Spectrometry2012
Rearrangement pathways of the a (4) ion of protonated YGGFL characterized by IR spectroscopy and modeling.
Article in Journal of the American Society for Mass Spectrometry, 2012. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 9 papers.
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9 citing papers in PubMed.
- Proton Mobility in b₂ Ion Formation and Fragmentation Reactions of Histidine-Containing Peptides.Journal of the American Society for Mass Spectrometry · 2016Article
- Carboxylate-assisted C-H activation of phenylpyridines with copper, palladium and ruthenium: a mass spectrometry and DFT study.Chemical science · 2015Article
- Linkage and anomeric differentiation in trisaccharides by sequential fragmentation and variable-wavelength infrared photodissociation.Journal of the American Society for Mass Spectrometry · 2015Article
- Loss of internal backbone carbonyls: additional evidence for sequence-scrambling in collision-induced dissociation of y-type ions.Journal of the American Society for Mass Spectrometry · 2014Article
- Structures of a(n)* ions derived from protonated pentaglycine and pentaalanine: results from IRMPD spectroscopy and DFT calculations.Journal of the American Society for Mass Spectrometry · 2013Article
- Non-direct sequence ions in the tandem mass spectrometry of protonated peptide amides--an energy-resolved study.Journal of the American Society for Mass Spectrometry · 2013Article
- Fragmentation reactions of methionine-containing protonated octapeptides and fragment ions therefrom: an energy-resolved study.Journal of the American Society for Mass Spectrometry · 2013Article
- Conformation-specific spectroscopy of peptide fragment ions in a low-temperature ion trap.Journal of the American Society for Mass Spectrometry · 2012Article
- Influence of a Gamma Amino Acid on the Structures and Reactivity of Peptide a(3) Ions.International journal of mass spectrometry · 2012Article
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3 authors.
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Abstract
The structure of the a (4) ion from protonated YGGFL was studied in a quadrupole ion trap mass spectrometer by 'action' infrared spectroscopy in the 1000-2000 cm(-1) ('fingerprint') range using the CLIO Free Electron Laser. The potential energy surface (PES) of this ion was characterized by detailed molecular dynamics scans and density functional theory calculations exploring a large number of isomers and protonation sites. IR and theory indicate the a (4) ion population is primarily populated by the rearranged, linear structure proposed recently (Bythell et al., J. Am. Chem. Soc. 2010, 132, 14766). This structure contains an imine group at the N- terminus and an amide group -CO-NH(2) at the C-terminus. Our data also indicate that the originally proposed N-terminally protonated linear structure and macrocyclic structures (Polfer et al., J. Am. Chem. Soc. 2007, 129, 5887) are also present as minor populations. The clear differences between the present and previous IR spectra are discussed in detail. This mixture of gas-phase structures is also in agreement with the ion mobility spectrum published by Clemmer and co-workers recently (J. Phys. Chem. A 2008, 112, 1286). Additionally, the calculated cross-sections for the rearranged structures indicate these correspond to the most abundant (and previously unassigned) feature in Clemmer's work.
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