Development of a Tandem Mass Spectral Library for the Detection of Triterpenoids in Plant Metabolome Based on Reference Standards.

Plant triterpenoids represent a diverse group of secondary metabolites and are thought to be valuable for therapeutic applications. For drug development, lead optimization, better knowledge of biological pathways, and high-throughput detection of secondary metabolites in plant extracts are crucial. This paper describes a qualitative method for the rapid and accurate identification of various triterpenoids in plant extracts using the LC-HR-ESI-MS/MS tool in combination with the data-dependent acquisition (DD) 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 the positive ionization mode in two different sets of collisional energies, i.e., (25-62.5 eV), and fixed collisional energies (10, 20, 30, and 40 eV). As a result, three triterpenoids were identified in all plant extracts using the retention time, high-resolution mass spectra, and/or MS/MS spectra. The developed method will be helpful with other plant extracts/botanicals, as well as in the search for new triterpenoids in the kingdom Plantae.