Unravelling the structures of sodiated β-cyclodextrin and its fragments.
Jordan M RabusRobert P PellegrinelliAli Hassan Abi KhodrBenjamin J BythellThomas R RizzoEduardo CarrascosaPublished in: Physical chemistry chemical physics : PCCP (2021)
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 Bn/Zm 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.
Keyphrases
- high resolution
- density functional theory
- quantum dots
- mass spectrometry
- aqueous solution
- ionic liquid
- water soluble
- high speed
- electronic health record
- capillary electrophoresis
- molecular dynamics simulations
- tandem mass spectrometry
- electron microscopy
- oxidative stress
- diabetic rats
- solid phase extraction
- liquid chromatography