Journal ArticleUnravelling the structures of sodiated β-cyclodextrin and its fragmentsRabus, Jordan M.; Pellegrinelli, Robert P.; Khodr, Ali Hassan; Bythell, Benjamin J.; Rizzo, Thomas R.; Carrascosa, EduardoWe present cryogenic infrared spectra of sodiated β-cyclodextrin [β-CD + Na] + , a common cyclic oligosaccharide, and its main dissociation products upon collision-induced dissociation (CID). We characterize the parent ions using high-resolution ion mobility spectrometry and cryogenic infrared action spectroscopy, while the fragments are characterized by their mass and cryogenic infrared spectra. We observe sodium-cationized fragments that differ in mass by 162 u, corresponding to B n /Z m ions. For the m / z 347 product ion, electronic structure calculations are consistent with formation of the lowest energy 2-ketone B 2 ion structure. For the m / z 509 product ion, both the calculated 2-ketone B 3 and the Z 3 structures show similarities with the experimental spectrum. The theoretical structure most consistent with the spectrum of the m / z 671 ions is a slightly higher energy 2-ketone B 4 structure. Overall, the data suggest a consistent formation mechanism for all the observed fragments.2021-06-2310326914Physical Chemistry Chemical Physics232413714 to 137231463-9076https://doi.org/10.1039/d1cp01058a1948611National Science Foundation