title: Chemotaxonomic Studies of Nine Gentianaceae Species from Western China Based on Liquid Chromatography Tandem Mass Spectrometry and Fourier Transform Infrared Spectroscopy.
abstract: BACKGROUND
  Gentianaceae species which widely occur all over the world are used as folk medicine and raw food material with bitter properties. Although comparative analysis on metabolites in several Gentianaceae species has been reported, metabolic similarities used for chemotaxonomic studies are not yet clear.
  
  
  OBJECTIVE
  To systematically characterise the variations of holistic metabolome and characteristic metabolites (iridoid glycosides and phenols) in nine Gentianaceae species from western China.
  
  
  METHODS
  Fourier transform infrared (FT-IR) spectroscopy was applied to determine the variations of holistic metabolome. A targeted metabolic profiling using liquid chromatography with tandem mass spectrometry (LC-MS/MS) was established for determination of seven characteristic metabolites and identification of their derivatives. Both FT-IR and LC-MS/MS data were subjected to chemometrics analysis for exploring variations in iridoid glycosides and phenols within these species.
  
  
  RESULTS
  Holistic metabolome in genera Gentiana and Swertia was largely different. Diversity of the biosynthetic pathway of iridoid glycosides was also observed in these species. Principal component analysis (PCA) showed a clear separation according to infrageneric classifications of genus Gentiana. Some secondary metabolites, such as mangiferin, rhodenthoside A-C, isoorientin, isovitexin, amarogentin, and swertianolin would serve as potential chemotaxonomic markers to differentiate Gentianaceae species. Furthermore, the accumulation of the six major metabolites seems to depend on geographical regions in Sect. Monopodiae and Sect. Cruciata.
  
  
  CONCLUSIONS
  The combination of LC-MS/MS and FT-IR would provide some potential evidence on chemotaxonomic studies of Gentianaceae. Copyright © 2016 John Wiley & Sons, Ltd.
authors.affiliation: Institute of Medicinal Plants, Yunnan Academy of Agricultural Sciences, Kunming, 650200, China.|Yunnan Technical Centre for Quality of Chinese Materia Medica, Kunming, 650200, China.
authors.forename: Yu
authors.initials: Y
authors.lastname: Pan
authors.affiliation: Institute of Medicinal Plants, Yunnan Academy of Agricultural Sciences, Kunming, 650200, China.|Yunnan Technical Centre for Quality of Chinese Materia Medica, Kunming, 650200, China.
authors.forename: Ji
authors.initials: J
authors.lastname: Zhang
authors.affiliation: Institute of Medicinal Plants, Yunnan Academy of Agricultural Sciences, Kunming, 650200, China.|Yunnan Technical Centre for Quality of Chinese Materia Medica, Kunming, 650200, China.
authors.forename: Yan-Li
authors.initials: YL
authors.lastname: Zhao
authors.affiliation: Institute of Medicinal Plants, Yunnan Academy of Agricultural Sciences, Kunming, 650200, China.|Yunnan Technical Centre for Quality of Chinese Materia Medica, Kunming, 650200, China.
authors.forename: Yuan-Zhong
authors.initials: YZ
authors.lastname: Wang
authors.affiliation: Institute of Medicinal Plants, Yunnan Academy of Agricultural Sciences, Kunming, 650200, China.|Yunnan Technical Centre for Quality of Chinese Materia Medica, Kunming, 650200, China.
authors.forename: Hang
authors.initials: H
authors.lastname: Jin
mesh_terms: D015415:Biomarkers / Q000737:chemistry / Q000378:metabolism; D053898:Biosynthetic Pathways; D002681:China; D002853:Chromatography, Liquid / Q000379:methods; D030012:Gentiana / Q000737:chemistry / Q000378:metabolism; D029965:Gentianaceae / Q000737:chemistry* / Q000378:metabolism; D057889:Iridoid Glycosides / Q000737:chemistry / Q000145:classification* / Q000378:metabolism; D008519:Medicine, Traditional; D055442:Metabolome; D055432:Metabolomics; D015394:Molecular Structure; D010636:Phenols / Q000737:chemistry / Q000145:classification* / Q000378:metabolism; D010936:Plant Extracts / Q000737:chemistry*; D064210:Secondary Metabolism; D013045:Species Specificity; D017550:Spectroscopy, Fourier Transform Infrared / Q000379:methods*; D029967:Swertia / Q000737:chemistry / Q000378:metabolism; D053719:Tandem Mass Spectrometry / Q000379:methods*
chemical_list: D015415:Biomarkers; D057889:Iridoid Glycosides; D010636:Phenols; D010936:Plant Extracts
keywords: Chemotaxonomy; FT-IR; Gentianaceae; LC-MS/MS