Tandem mass spectrometry (MS/MS) molecular networking guided profiling of small molecules from Aquilaria sinensis (Lour.) Gilg leaves and their bioactivity evaluation

Abstract Introduction Agarwood, a fragrant resinous wood mainly formed by Aquilaria spp., is used worldwide as a natural fragrance and traditional medicine. A large amount of Aquilaria sinensis (Lour.) Gilg leaves are underutilised during the process of the agarwood industry, and the development of A. sinensis leaves as tea has recently attracted more and more attention. However, the small molecule profile of A. sinensis leaves and their bioactivities has been rarely reported. Objective To conduct a rapid untargeted liquid chromatography–mass spectrometry (LC–MS) analysis of A. sinensis leaves with a molecular networking (MN) strategy and evaluate its antioxidant and antidiabetic value. Method A MN‐assisted tandem mass spectrometry (MS/MS) analysis strategy was used to investigate the small molecule profile of A. sinensis leaves. Additionally, the integration of antioxidant and α‐glucosidase inhibitory assays with MN analysis was executed to expeditiously characterise the bioactive compounds for potential prospective application. Results Five main chemical groups including phenol C‐glycosides, organic acids, 2‐(2‐phenylethyl) chromones, benzophenone O‐glycosides and flavonoids were rapidly revealed from the A. sinensis leaves. Eighty‐one compounds were provisionally identified by comparing their MS/MS fragments with canonical pathways. The featured xanthone C‐glycosides and benzophenone C‐glycosides were recognised as the primary components of A. sinensis leaves. Several dimers and a trimer of mangiferin were reported firstly in A. sinensis leaves. Furthermore, 17 and 14 potential bioactive molecules were rapidly annotated from antioxidant and α‐glucosidase inhibitory fraction, respectively. Conclusion Our findings will help expand the utilisation of A. sinensis leaves and thus promote the high‐quality development of agarwood industry.