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.

中文翻译：

---

使用离子淌度-质谱联用/量子化学方法直接鉴定香精油中的α-没药醇对映体。

天然提取物中手性分子的对映体特异性鉴定是一项艰巨的任务，因为许多常规分析技术无法在多组分混合物中提供选择性。在这里，我们描述了一种基于离子淌度质谱（IM-MS）和量子化学（QM）相结合的替代方法，可用于在粗精油中直接拆分对映异构体。据报道，从科西嘉Italcum果实中提取的粗精油（EO）中包含的α-bisabolol对映异构体是一种概念证明。因此，在Ag ⁺掺杂的甲醇中进行的IM-MS实验表明，EO中同时存在（+）-和（-）-α-bisabolol，而分子模拟提供了两种α-bisabolol对映体银（I ）加合物。