天然产物的质谱智能解析研究

Intelligent interpretation of mass spectra of natural products

串联质谱在鉴定天然产物的分子结构方面起着重要的作用.每一类天然产物,在串联质谱中除有常规的质谱裂解方式外,通常还具有因特定骨架类型而产生的特征裂解.因此可以通过天然产物各类成分的特征质谱裂解所产生的特征碎片离子(diagnostic ions)来确认该类天然产物的结构类型,然后再由常规的裂解方式来推测其周边可能的取代基团.基于以上思路,我们设计并构建了一种天然产物质谱智能解析软件SmartMass.

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.