Unravelling the structures of sodiated β-cyclodextrin and its fragments
Literature Information
Jordan M. Rabus, Robert P. Pellegrinelli, Ali Hassan Abi Khodr, Benjamin J. Bythell, Thomas R. Rizzo, Eduardo Carrascosa
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.
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