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The B 1 ‐fragment Ion from Protonated Glycine is an Electrostatically‐bound Ion/Molecule Complex of CH 2 =NH + 2 and CO
Author(s) -
van Dongen W. D.,
Heerma W.,
Haverkamp J.,
de Koster C. G.
Publication year - 1996
Publication title -
rapid communications in mass spectrometry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.528
H-Index - 136
eISSN - 1097-0231
pISSN - 0951-4198
DOI - 10.1002/(sici)1097-0231(19960731)10:10<1237::aid-rcm604>3.0.co;2-p
Subject(s) - chemistry , glycylglycine , ion , dissociation (chemistry) , molecule , protonation , moiety , carbon monoxide , glycine , collision induced dissociation , computational chemistry , crystallography , stereochemistry , mass spectrometry , tandem mass spectrometry , amino acid , organic chemistry , biochemistry , chromatography , catalysis
The stability of the B 1 ‐ion from glycylglycine dipeptides was studied using collision‐induced dissociation experiments and ab initio calculations. This study reveals that the B 1 ‐type ion from glycine should be considered as an electrostatically bound ion/moecule complex, which dissociates into a glycine immonium ion (A 1 ) and a carbon monoxide molecule. The stability of this complex has been calculated at various levels of the theory. At the highest level of theory (#RHF/6‐311G**) it is found that the energy requirement, including zero‐point vibrational energy correction, for dissociation into a glycine immonium A 1 ion and a neutral carbon monoxide CO molecule is −4.0 kJ mol −1 . Furthermore it could be concluded that B 1 ‐ions from glycine are stable if they are present as N ‐acylated species. The formation of stable B ions requires at least two carbonyl groups in the peptide backbone moiety.