Triterpenoids Plant Metabolome Detection in Plants Based on Reference Standard Tandem Mass Spectral Features

Plant triterpenoids represent a diverse group of secondary metabolites, and are thought to be valuable for developing new drugs. For drug development, lead optimization, and better biological pathway knowledge, high-throughput detection, and identification of secondary metabolites in plant extracts are crucial. This paper describes a qualitative method development for the rapid and accurate identification of various triterpenoids in plant extracts using the LC-HR-ESI-MS/MS tool using Data Dependent Acquisition approach. A total of 44 isolated, purified, and characterized triterpenoids were analyzed. HR-MS spectra and tandem mass spectra (MS/MS) of each compound were recorded in positive ionization mode at two different sets of collisional energies i.e., (25–62.5 eV) and fixed collisional energies (10, 20, 30, and 40 eV). Each compounds retention time, HR-MS, and MS/MS data were curated into a library. The developed method was employed to dereplicate triterpenoids in five different plant extracts. As a result, three triterpenoids in all were identified in plant extracts using the retention time, high-resolution mass spectra, and/or MS/MS spectra. The developed method will be helpful in the rapid and accurate identification of analyzed compounds in other plant extracts/ botanicals and also in the search for new triterpenoids in the kingdom Plantae.