Calculations for Saccharides by the Use of MS Data
High-sensitivity and high-throughput analysis by mass spectrometry (MS) is a powerful method for analyzing the structural complexity of oligo- and polysaccharides. Elucidating the fragmentation mechanisms in oligosaccharides using theoretical calculations is useful in analyzing experimentally obtained MS spectra. Empirical and/or theoretical rules for the fragmentation of oligosaccharides should be of considerable assistance in the development of novel tools for the structural analysis of oligosaccharides for use in glycomics. However, no rules that are applicable to large-scale glycomics exist for the fragmentation of oligosaccharides. This prompted us to explore, by theoretical calculation, the reasons why sodium-adduct ions of oligosaccharides produce certain characteristic fragment patterns. The fragmentation mechanisms could be useful in developing fragmentation rules, which would then assist in the development of a method for analyzing MS spectra.