1C-O2-1700 PDF
Structural annotation of natural compounds using automatic software tools
Structural estimation of natural compounds based on product ion spectra is often difficult without spectral libraries. Recently developed automatic annotation software, such as MAGMa and MetFrag, allows us to estimate the structure of the compounds without spectral libraries. In this study, I will introduce an example of the structural estimation of secondary metabolites derived from tobacco cells using MAGMa, based on the information obtained by MSn analysis. The results showed that precise estimation required highly accurate measurements as well as appropriate selection of chemical information database.