Collision-induced dissociation of sodiated glucose, galactose, and mannose, and the identification of anomeric configurations

Physical Chemistry Chemical Physics : PCCP
Hai Thi HuynhJer-Lai Kuo

Abstract

Collision-induced dissociation of sodiated α-glucose, β-glucose, α-galactose, β-galactose, α-mannose, and β-mannose was studied using electronic structure calculations and resonance excitation in a low-pressure linear ion trap. We made an extensive search of conformers and transition states in calculations to ensure the transition state with the lowest barrier height for each dissociation channel could be located. The major dissociation channels, in addition to desodiation, are cross-ring dissociation and dehydration. Cross-ring dissociation starts with H atom transfer from the O1 atom to the O0 atom, followed by the cleavage of the C1-O0 bond. Dehydration of the anomer with O1 and O2 atoms in the cis configuration involves the transfer of an H atom from the O2 atom to the O1 atom, followed by the cleavage of the C1-O1 bond. In contrast, dehydration of the anomer with O1 and O2 atoms in the trans configuration mainly occurs through H atom transfer from the O3 or O2 atom to the O1 atom for glucose, from the O3 or O4 atom to the O1 atom for galactose, and from the O4 or O2 atom to the O1 atom for mannose, followed by the cleavage of the C1-O1 bond. The dehydration barrier heights are lower than those of cross-ring dissociation fo...Continue Reading

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Citations

Apr 25, 2019·Chembiochem : a European Journal of Chemical Biology·Shang-Ting TsaiChi-Kung Ni
Jan 30, 2021·Physical Chemistry Chemical Physics : PCCP·Hock-Seng NguanChi-Kung Ni
Jun 16, 2021·Physical Chemistry Chemical Physics : PCCP·Jordan M RabusEduardo Carrascosa
Jul 15, 2021·The Journal of Physical Chemistry. a·Shang-Ting TsaiChi-Kung Ni
Apr 5, 2019·The Journal of Physical Chemistry. a·Cheng-Chau ChiuChi-Kung Ni
Dec 31, 2021·Journal of the American Society for Mass Spectrometry·Hou-Yu Lin, Chi-Kung Ni

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Methods Mentioned

BETA
nuclear magnetic resonance

Software Mentioned

Gaussian
GRRM
Xcalibur
CHARMM

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