Mass Spectrometric Methods for Non-Targeted Screening of Metabolites: A Future Perspective for the Identification of Unknown Compounds in Plant Extracts

Abstract

Phyto products are widely used in natural products, such as medicines, cosmetics or as so-called “superfoods”. However, the exact metabolite composition of these products is still unknown, due to the time-consuming process of metabolite identification. Non-target screening by LC-HRMS/MS could be a technique to overcome these problems with its capacity to identify compounds based on their retention time, accurate mass and fragmentation pattern. In particular, the use of computational tools, such as deconvolution algorithms, retention time prediction, in silico fragmentation and sophisticated search algorithms, for comparison of spectra similarity with mass spectral databases facilitate researchers to conduct a more exhaustive profiling of metabolic contents. This review aims to provide an overview of various techniques and tools for non-target screening of phyto samples using LC-HRMS/MS.