Targeted isolation of lignans from trachelospermum asiaticum using molecular networking and hierarchical clustering analysis

Abstract

High-resolution-mass-spectrometry (HR-MS) methods rapidly provide extensive structural information for the isolation of metabolites in natural products. However, they may occasionally provide more information than required and interfere with the targeted analysis of natural products. In this study, we aimed to selectively isolate lignans from Trachelospermum asiaticum by applying the Global Natural Product Social Molecular Networking (GNPS) platform and hierarchical clustering analysis (HCA). T. asiaticum, which contains lignans, triterpenoids and flavonoids that possess various biological activities, was analyzed in a data-dependent acquisition (DDA) analysis mode using HR-MS. The preprocessed MS spectra were applied not only to GNPS for molecular networking but also to HCA based on similarity patterns between two nodes. The combination of these two methods reliably helped in the targeted isolation of lignan-type metabolites, which are expected to possess potent anti-cancer or anti-inflammatory activities.