Structural characterisation of fructan isomers in Agave tequilana Weber var. azul plants using collision cross-section prediction

Fructans play important roles in plant physiology and have been reported to have several technological applications. They are complex fructose oligo- and polysaccharides with varying Degrees of Polymerization (DPs) and branching types. These features have made it difficult to determine the structure of the plant's different isomers. This work introduces a combined experimental and computational approach, in which we compare experimentally derived Collision Cross-Section (CCSe) values with a computationally generated CCS (CCSt) database of potential fructans based on reported characteristics. We identified 34 CCSe values corresponding to fructans up to DP12, of which 24 (70%) matched entries in the CCSt database with an average error of 0.29%, and were successfully assigned a structure. This approach offers promising possibilities for analysing different molecules and sample types.