Unravelling the structures of sodiated β-cyclodextrin and its fragments. Issue 24 (15th June 2021)

• Record Type: Journal Article
• Authors: Rabus, Jordan M.; Pellegrinelli, Robert P.; Khodr, Ali Hassan Abi; Bythell, Benjamin J.; Rizzo, Thomas R.; Carrascosa, Eduardo
• Is Part Of: Physical chemistry chemical physics. Volume 23:Issue 24(2021)
• Page Start: 13714
• Page End: 13723
• Publication Date: 2021-06-15
• Subjects: Chemistry, Physical and theoretical -- Periodicals; 541.3
• DOI: 10.1039/d1cp01058a
• Languages: English
• ISSNs: 1463-9076

Abstract

Abstract : Experiment and theory unravel the structure and formation mechanism of β-cyclodextrin fragment ions. Abstract : We 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 B2 ion structure. For the m / z 509 product ion, both the calculated 2-ketone B3 and the Z3 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 B4 structure. Overall, the data suggest a consistent formation mechanism for all the observed fragments.