title: [Studies on new hydrolysate of aconitine using HPLC-MS(n) and quantum chemistry calculation].
abstract: OBJECTIVE
  To study the new hydrolysate of aconitine using HPLC-MS(n) and quantum chemistry calculation.
  
  
  METHODS
  The HPLC method was applied in gradient elution program and the mass spectrometry was in positive ion mode. Geometries of the possible hydrolysates were optimized at DFT/6-31G(d) level.
  
  
  RESULTS
  The new hydrolysate was found and its protonated molecularions was at m/z 482. The quantum chemistry calculation results show that the product of elimination reations at C8 and C15 got the lowest energy conformation. The compound at m/z 482 was decluced to be the hydrolysate of carbony at C15.
  
  
  CONCLUSIONS
  Delydration aconine was detected for the first time and the new hydrolysis pathways of aconitine in water were deduced.
authors: Beijing University of Chinese Medicine, Beijing 100102, China. tanpengtcm@163.com
authors: Peng
authors: P
authors: Tan
authors: Yonggang
authors: Y
authors: Liu
authors: Jun
authors: J
authors: Guan
authors: Fei
authors: F
authors: Li
authors: Ling
authors: L
authors: Dong
authors: Yanjiang
authors: Y
authors: Qiao
mesh_terms: D000157:Aconitine / Q000737:chemistry*; D002851:Chromatography, High Pressure Liquid; D006868:Hydrolysis; D013058:Mass Spectrometry; D008958:Models, Molecular; D008968:Molecular Conformation
chemical_list: D000157:Aconitine