Intelligent interpretation of mass spectra of natural products

Tandem mass spectrometry (MS/MS) plays an important role in the screening and structural characterization of natural products. In addition to general fragmentations, chemicals sharing a same particular structure often produce a common characteristic fragmentation pattern under MS/MS experiments which represent a specific characteristic substructure. Therefore, the class of unknown natural products can be predicted by the diagnostic fragment ions based on MS/MS. The peripheral groups of the chemicals within a class could be inferred by general fragmentation pattern. Based on above mentioned concepts, SmartMass, a software program was developed and implemented for intelligent interpretation of natural products.