The applications of mass spectrometry on the structural determination of carbohydrates remain a challenge because of the low ionization efficiency of carbohydrates, large number of carbohydrate isomers, and the similarity of mass spectra between isomers. We demonstrate a simple method for structural determination of carbohydrates. First, the collision induced dissocition mechanism of carbohydrates are investigated by high level quantum chemistry calcualtions and experiments. Then, a systematic approach, based on dissociation mechanism, is described that can provide highly confident assignments of all linkages, anomeric configurations, and branch locations based on collision-induced dissociation of lithiated and/or sodium ion adducts and multiple-stage tandem mass spectrometry. Oligosaccharides are dissociated into overlapping disaccharides, which are subsequently fragmented to their corresponding fingerprint fragments and compare with the special database we build for structural determination. Structural determinations are demonstrated for trisaccharides, tetrasaccharides.

Simple methods for <i>de novo</i> structural determination of glucose-containing underivatized oligosaccharides

254th National Meeting (2017)

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Simple methods for de novo structural determination of glucose-containing underivatized oligosaccharides