PEGS Boston 2024

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Automated Spectrum Annotation and Structure Disambiguation of Released N-linked Glycans

Glycosylation is one of the most common and biologically important classes of protein modifications, yet it is also one of the most difficult to study. Exact structure determination currently requires multiple methods, such as mass spectrometry (MS), liquid or gas chromatography, enzyme deconstruction, immunoassays, etc. There is, however, a need for all-MS methods, even if these methods provide less than complete determination, in order to make glycosylation analysis available to non-specialist laboratories. Monosaccharide composition is often discernible directly from accurate molecular mass (MS1); however, topology (monosaccharide connectivity) requires MS2, and glycosidic linkage information and anomericity requires, at least, MS3 if not combined with orthogonal insight. Here we report on disambiguation of topological isomers directly from tandem MS spectra.