Accurate mass-time tag library for LC/MS-based metabolite profiling of medicinal plants.


We report the development and testing of an accurate mass-time (AMT) tag approach for the LC/MS-based identification of plant natural products (PNPs) in complex extracts. An AMT tag library was developed for approximately 500 PNPs with diverse chemical structures, detected in electrospray and atmospheric pressure chemical ionization modes (both positive and negative polarities). In addition, to enable peak annotations with high confidence, MS/MS spectra were acquired with three different fragmentation energies. The LC/MS and MS/MS data sets were integrated into online spectral search tools and repositories (Spektraris and MassBank), thus allowing users to interrogate their own data sets for the potential presence of PNPs. The utility of the AMT tag library approach is demonstrated by the detection and annotation of active principles in 27 different medicinal plant species with diverse chemical constituents.

DOI: 10.1016/j.phytochem.2013.02.018

Cite this paper

@article{Cuthbertson2013AccurateMT, title={Accurate mass-time tag library for LC/MS-based metabolite profiling of medicinal plants.}, author={Daniel J Cuthbertson and Sean R Johnson and Jasenka Piljac-Žegarac and Julia Kappel and Sarah Sch{\"a}fer and Matthias W{\"{u}st and Raymond E. B. Ketchum and Rodney B. Croteau and Joaquim Vogt Marques and Laurence B. Davin and Norman G. Lewis and Megan Rolf and Toni M. Kutchan and Djaja Djendoel Soejarto and B Markus Lange}, journal={Phytochemistry}, year={2013}, volume={91}, pages={187-97} }