title: UPLC-Q-TOF-HDMS analysis of constituents in the root of two kinds of Aconitum using a metabolomics approach.
abstract: BACKGROUND
  Metabolomics is an 'omics' approach that aims to comprehensively analyse all metabolites in a biological sample, and has great potential for directly elucidating plant metabolic processes. Increasing evidence supports the view that plants produce a broad range of low-molecular-weight secondary metabolites responsible for variation from species to species, thus enabling the use of secondary metabolite profiling in the chemotaxonomy.
  
  
  OBJECTIVE
  To gain deeper insights into the metabolites to increasing plant diversity, we performed systematic untargeted metabolite profiling to exploit the different parts and species of Aconitum as a case study.
  
  
  METHODS
  Application of ultraperformance liquid chromatography-quadrupole time-of-flight-high-definition mass spectrometry (UPLC-QTOF-HDMS) equipped with electrospray ionisation and coupled with pattern recognition analyses to study constituents in the root of two kinds of Aconitum species.
  
  
  RESULTS
  Twenty-two metabolites between the mother root of Aconitum carmichaelii Debx (CHW) and lateral root of Aconitum carmichaelii Debx (SFZ) and 13 metabolites between the CHW and root of Aconitum kusnezoffii Reichb (CW) have been identified. Of note, songorine, carmichaeline and isotalatizidine did not exist in CW, whereas they are present in the SFZ and CHW.
  
  
  CONCLUSIONS
  Metabolomics based UPLC-QTOF-HDMS with multivariate statistical models was effective for analysis of constituents in the root of two kinds of Aconitum species.
authors.affiliation: National TCM Key Laboratory of Serum Pharmacochemistry, Heilongjiang University of Chinese Medicine, and Key Pharmacometabolomic Platform of Chinese Medicines, Heping Road 24, Harbin 150040, China. metabolomics@126.com
authors.forename: Hui
authors.initials: H
authors.lastname: Sun
authors.forename: Mo
authors.initials: M
authors.lastname: Wang
authors.forename: Aihua
authors.initials: A
authors.lastname: Zhang
authors.forename: Bei
authors.initials: B
authors.lastname: Ni
authors.forename: Hui
authors.initials: H
authors.lastname: Dong
authors.forename: Xijun
authors.initials: X
authors.lastname: Wang
mesh_terms: D000157:Aconitine / Q000031:analogs & derivatives / Q000032:analysis; D031841:Aconitum / Q000737:chemistry* / Q000378:metabolism*; D000470:Alkaloids / Q000032:analysis; D015415:Biomarkers / Q000032:analysis; D002853:Chromatography, Liquid / Q000379:methods*; D004224:Diterpenes / Q000032:analysis; D007091:Image Processing, Computer-Assisted; D055432:Metabolomics / Q000379:methods*; D018517:Plant Roots / Q000737:chemistry / Q000378:metabolism*; D021241:Spectrometry, Mass, Electrospray Ionization / Q000379:methods*
chemical_list: D000470:Alkaloids; D015415:Biomarkers; D004224:Diterpenes; C580695:carmichaeline A; C057217:songorine; C423465:isotalatizidine; D000157:Aconitine