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Poster Presentations
Day 3, June 24（Tue.）
Room P (Maesato East, Foyer, Ocean Wing)
- 3P-AM-04（2B-O1-1240）
Chiral Recognition by Mass Spectrometry with the Combinations of Two Chiral Selectors
(1PolyU, 2CityU)
oQi Yi1, Yiqi Sheng2, Chi-Kit Siu2, Zhong-Ping Yao1
Chiral recognition by mass spectrometry (MS) has advantages in its speed, sensitivity, and specificity, it offers insights into the intrinsic properties of chiral recognition. This project explores a novel approach using combinations of two chiral selectors. Nineteen chiral amino acids were selected as analytes and selectors.
Pro and aromatic amino acid combinations showed superior chiral recognition effects. ln(CR) value was introduced for the first time to quantitatively indicate chiral discrimination, larger deviations from zero indicating a higher degree of chiral recognition. It was found that the two chiral selectors play distinct roles: one could anchor the chiral discrimination tendency, the other one could only contribute to the chiral discrimination degree.
Computational modelling was employed to elucidate ion structures, energetics, and chiral recognition mechanisms. The most promising geometry of [CuII(Pro)(Phe)(Tyr)-H]+ exhibited a penta-coordinated structure with a square-planar base (Cu-N/O: 1.94–2.06 Å) and an elongated axial coordination (Cu-O: 2.34 Å). Three spatial arrangements, where amino acids occupy the axial position, had comparable energies, suggesting their coexistence as precursor species. Only the amino acid at the axial position dissociates to form the corresponding dimer. Chiral selectivity was shown to depend on diastereomeric dimer stability, influenced by side-chain spatial hindrance in square-planar structures.