title: [Construction of a rapid identification method for chemical constituents in traditional Chinese medicine based on liquid chromatography-hybrid mass spectrometry-database].
abstract: To establish a rapid component identification method for chemical constituents contained in traditional Chinese medicines and natural products by using liquid chromatography-mass spectrometry database technology.
  
  
  METHODS
  Ultra-high performance liquid chromatography electrospray ionization quadrupole time-of-flight mass spectrometry (UPLC-Q-TOF-MS) was applied to collect the retention time and mass spectrum data of chemical constituents contained in traditional Chinese medicines and natural products, and establish a mass spectrum database. The Identify function from Chromalynx XS module in Masslynx workstation was applied to identifiy each chromatographic peak in an automatic and rapid manner. The retention time correction method was used to correct the retention time of identical compounds in different chromatographic systems, in order to improve the adaptability of the method.
  
  
  RESULTS
  Currently, the UPLC-MS library contains LC-MS information of more than 210 such chemical constituents as alkaloids, flavonoids, quinones, phenylpropanoids and terpenes, including retention times, xact molecular weights of quasi-molecular ion peaks and their fragment ions under positive and negative modes, respectively. The detection rate of identifying samples by suing the method was around 90%.
  
  
  CONCLUSIONS
  Compared with manual identification, the method is simple, rapid and highly accurate. The usage of the linear correction for retention times helps solve the disunity of mass spectrum databases caused by different retention times in different chromatographic systems to a certain extent, and expand the application range of the method.
authors: Jiangsu Key Laboratory for High Technology Research of Traditional Chinese Medicine Formulae, Nanjing University of Chinese Medicine, Nanjing 210046, China.
authors: Ye-Fei
authors: YF
authors: Qian
authors: Er-Xin
authors: EX
authors: Shang
authors: Jin-Ao
authors: JA
authors: Duan
authors: Da-Wei
authors: DW
authors: Qian
authors: Yu-Ping
authors: YP
authors: Tang
mesh_terms: D002853:Chromatography, Liquid / Q000379:methods*; D016208:Databases, Factual; D013058:Mass Spectrometry / Q000379:methods*; D008516:Medicine, Chinese Traditional