OBJECTIVE: To study the new hydrolysate of aconitine using HPLC-MS(n) and quantum chemistry calculation. METHOD: 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. RESULT: 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. CONCLUSION: Delydration aconine was detected for the first time and the new hydrolysis pathways of aconitine in water were deduced.
OBJECTIVE: To study the new hydrolysate of aconitine using HPLC-MS(n) and quantum chemistry calculation. METHOD: 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. RESULT: 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. CONCLUSION: Delydration aconine was detected for the first time and the new hydrolysis pathways of aconitine in water were deduced.