study on the fragmentation pathway of the aconitine-type alkaloids under electrospray ionization tandem mass spectrometry utilizing quantum chemistry

with the aim of developing a rapid and sensitive method for the relative molecular mass and the fragmentation pathway of target compounds without complicated experiments, we combined mass spectrometry (ms) with quantum chemistry to analyze protonated molecules and fragmentation pathway of target compounds.

methods

in this study, aconitine, mesaconitine, hypaconitine, benzoylaconine, benzoylmesaconine, and benzoylhypaconine were investigated by electrospray ionization multi-stage mass spectrometry, and the lost sequence of four ch3oh molecules was studied using quantum chemistry.

results

the results showed that the typical neutral losses correspond to the molecules co, ch3oh, h2o, –c6h5co, and –ch3, and so the lost sequence of four methoxyl groups and the structures of more fragmentation ions were identified for the first time.

conclusions

the study demonstrated that the method of ms coupled with quantum chemistry can be used to estimate the fragmentation pathway of compounds quickly and conveniently.