@article{7181,
  author = {B. J. Bythell and Ryan P. Dain and Stephanie S. Curtice and Jos Oomens and Jeffrey D. Steill and Gary S. Groenewold and Bé la Paizs and M. J. van Stipdonk},
  title = {Structure of [M + H − H2O]+ from Protonated Tetraglycine Revealed by Tandem Mass Spectrometry and IRMPD Spectroscopy},
  abstract = {Multiple-stage tandem mass spectrometry and collision-induced dissociation were used to investigate loss of H2O or CH3OH from protonated versions of GGGX (where X = G, A, and V), GGGGG, and the methyl esters of these peptides. In addition, wavelength-selective infrared multiple photon dissociation was used to characterize the [M + H − H2O]+ product derived from protonated GGGG and the major MS3 fragment, [M + H − H2O − 29]+ of this peak. Consistent with the earlier work [ Ballard, K. D. ; Gaskell, S. J. J. Am. Soc. Mass Spectrom. 1993, 4, 477 − 481 ; Reid, G. E. ; Simpson, R. J. ; O’Hair, R. A. J. Int. J. Mass Spectrom. 1999, 190/191, 209 −230 ], CID experiments show that [M + H − H2O]+ is the dominant peak generated from both protonated GGGG and protonated GGGG−OMe. This strongly suggests that the loss of the H2O molecule occurs from a position other than the C-terminal free acid and that the product does not correspond to formation of the b4 ion. Subsequent CID of [M + H − H2O]+ supports this proposal by resulting in a major product that is 29 mass units less than the precursor ion. This is consistent with loss of HN═CH2 rather than loss of carbon monoxide (28 mass units), which is characteristic of oxazolone-type bn ions. Comparison between experimental and theoretical infrared spectra for a group of possible structures confirms that the [M + H − H2O]+ peak is not a substituted oxazolone but instead suggests formation of an ion that features a five-membered ring along the peptide backbone, close to the amino terminus. Additionally, transition structure calculations and comparison of theoretical and experimental spectra of the [M + H − H2O − 29]+ peak also support this proposal.},
  year = {2010},
  journal = {The Journal of Physical Chemistry A},
  volume = {114},
  number = {15},
  pages = {5076-5082},
  url = {http://pubs.acs.org/doi/abs/10.1021/jp9113046},
  doi = {10.1021/jp9113046},
  note = {PMID: 20353201},
  language = {eng},
}