title: Accurate mass-time tag library for LC/MS-based metabolite profiling of medicinal plants.
abstract: 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.
authors.affiliation: Institute of Biological Chemistry and M.J. Murdock Metabolomics Laboratory, Washington State University, Pullman, WA 99164-6340, USA.
authors.forename: Daniel J
authors.initials: DJ
authors.lastname: Cuthbertson
authors.forename: Sean R
authors.initials: SR
authors.lastname: Johnson
authors.forename: Jasenka
authors.initials: J
authors.lastname: Piljac-Žegarac
authors.forename: Julia
authors.initials: J
authors.lastname: Kappel
authors.forename: Sarah
authors.initials: S
authors.lastname: Schäfer
authors.forename: Matthias
authors.initials: M
authors.lastname: Wüst
authors.forename: Raymond E B
authors.initials: RE
authors.lastname: Ketchum
authors.forename: Rodney B
authors.initials: RB
authors.lastname: Croteau
authors.forename: Joaquim V
authors.initials: JV
authors.lastname: Marques
authors.forename: Laurence B
authors.initials: LB
authors.lastname: Davin
authors.forename: Norman G
authors.initials: NG
authors.lastname: Lewis
authors.forename: Megan
authors.initials: M
authors.lastname: Rolf
authors.forename: Toni M
authors.initials: TM
authors.lastname: Kutchan
authors.forename: D Doel
authors.initials: DD
authors.lastname: Soejarto
authors.forename: B Markus
authors.initials: BM
authors.lastname: Lange
mesh_terms: D001688:Biological Products / Q000737:chemistry / Q000302:isolation & purification / Q000378:metabolism*; D002851:Chromatography, High Pressure Liquid; D013058:Mass Spectrometry; D015394:Molecular Structure; D010946:Plants, Medicinal / Q000254:growth & development / Q000378:metabolism*; D013997:Time Factors
chemical_list: D001688:Biological Products