Journal
CARBOHYDRATE RESEARCH
Volume 341, Issue 5, Pages 624-633Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.carres.2006.01.013
Keywords
oligosaccharides; glycosyl bond; model; simulation; MALDI-QIT MS
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Elucidating the fragmentation mechanisms in oligosaccharides using theoretical calculations is useful in analyzing the experimentally obtained mass spectra. Semi-empirical and ab initio quantum mechanics calculations were used to study the relationship between the structure and reactivity and the chemical properties of oligosaccharides. In these calculations, sodium-cationized oligosaccharides were investigated to determine Na+ ion affinity at several binding positions; in addition, the dependence of the glycosidic bond cleavage on the Na+ position was examined. The calculated structures reported in this study are directed at interpreting experimentally observed fragment ions, resulting from the cleavage of the glycosidic bonds. The calculated results for oligosaccharides containing between three and five monosaccharide units (27 oligosaccharides) were compared with experimental data generated by matrix-assisted laser-desorption/ionization (MALDI) using a quadrupole ion trap (QIT) with a time-of-flight (TOF) mass spectrometer (MS). (c) 2006 Elsevier Ltd. All rights reserved.
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