Direct Identification of α-Bisabolol Enantiomers in an Essential Oil Using a Combined Ion Mobility-Mass Spectrometry/Quantum Chemistry Approach.
Erik LauriniStéphane AndreaniAlain MuselliSabrina PriclAura TintaruPublished in: Journal of natural products (2020)
Enantiomer-specific identification of chiral molecules in natural extracts is a challenging task, as many routine analytical techniques fail to provide selectivity in multicomponent mixtures. Here we describe an alternative approach, based on the combination of ion mobility-mass spectrometry (IM-MS) and quantum chemistry (QM), for the direct enantiomers differentiation in crude essential oils. The identification of α-bisabolol enantiomers contained in the raw essential oil (EO) from the Corsican Xanthium italicum fruits is reported as a proof-of-concept. Accordingly, IM-MS experiments performed in Ag+-doped methanol revealed the presence of both (+)- and (-)-α-bisabolol in the EO, while molecular simulations provided the structures of the two α-bisabolol enantiomer silver(I) adducts.
Keyphrases
- mass spectrometry
- capillary electrophoresis
- essential oil
- liquid chromatography
- molecular dynamics
- high resolution
- gas chromatography
- high performance liquid chromatography
- quantum dots
- bioinformatics analysis
- multiple sclerosis
- gold nanoparticles
- monte carlo
- ionic liquid
- single molecule
- drug discovery
- energy transfer
- clinical practice
- solid phase extraction
- silver nanoparticles
- metal organic framework