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Identification of Isomeric N ‐Glycans by Conformer Distribution Fingerprinting using Ion Mobility Mass Spectrometry
Author(s) -
Sastre Toraño Javier,
AizpuruaOlaizola Oier,
Wei Na,
Li Tiehai,
Unione Luca,
JiménezOsés Gonzalo,
Corzana Francisco,
Somovilla Victor J.,
FalconPerez Juan M.,
Boons GeertJan
Publication year - 2021
Publication title -
chemistry – a european journal
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 1.687
H-Index - 242
eISSN - 1521-3765
pISSN - 0947-6539
DOI - 10.1002/chem.202004522
Subject(s) - ion mobility spectrometry , conformational isomerism , mass spectrometry , glycan , chemistry , gas phase , biomolecule , ion , branching (polymer chemistry) , monosaccharide , computational chemistry , molecule , chemical physics , biological system , analytical chemistry (journal) , chromatography , glycoprotein , organic chemistry , biochemistry , biology
Glycans possess unparalleled structural complexity arising from chemically similar monosaccharide building blocks, configurations of anomeric linkages and different branching patterns, potentially giving rise to many isomers. This level of complexity is one of the main reasons that identification of exact glycan structures in biological samples still lags behind that of other biomolecules. Here, we introduce a methodology to identify isomeric N ‐glycans by determining gas phase conformer distributions (CDs) by measuring arrival time distributions (ATDs) using drift‐tube ion mobility spectrometry‐mass spectrometry. Key to the approach is the use of a range of well‐defined synthetic glycans that made it possible to investigate conformer distributions in the gas phase of isomeric glycans in a systematic manner. In addition, we have computed CD fingerprints by molecular dynamics (MD) simulation, which compared well with experimentally determined CDs. It supports that ATDs resemble conformational populations in the gas phase and offer the prospect that such an approach can contribute to generating a library of CCS distributions (CCSDs) for structure identification.