Studies on new hydrolysate of aconitine using HPLC-MS(n) and quantum chemistry calculation.
- Author:
Peng TAN
1
;
Yonggang LIU
;
Jun GUAN
;
Fei LI
;
Ling DONG
;
Yanjiang QIAO
Author Information
- Publication Type:Journal Article
- MeSH: Aconitine; chemistry; Chromatography, High Pressure Liquid; Hydrolysis; Mass Spectrometry; Models, Molecular; Molecular Conformation
- From: China Journal of Chinese Materia Medica 2011;36(15):2099-2101
- CountryChina
- Language:Chinese
-
Abstract:
OBJECTIVETo study the new hydrolysate of aconitine using HPLC-MS(n) and quantum chemistry calculation.
METHODThe 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.
RESULTThe 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.
CONCLUSIONDelydration aconine was detected for the first time and the new hydrolysis pathways of aconitine in water were deduced.
