Identifying Unknown Compounds by Metabolism-based Structure Estimation Combined with Tandem Mass Spectrometry

Abstract

In metabolome analysis, structure estimation for unknown compounds repeatedly becomes a problem. In this study two independent approaches to it are performed. One is estimation based on tandem mass spectrometry (MS/MS), which is widely used in the metabolomics field. Another is our distinctive approach on the basis of metabolism. Combining them we have succeeded in identifying several unknown compounds. For some of them, either of the two approaches showed better performance. On the other hand, some compounds were estimated effectively by both. MS/MS analysis sometimes loses structural information such as position of a functional group, while our metabolism-based approach can deal with it. In contrast MS/MS can perform well for compounds with relatively large structure. Two independent approaches can both complement and reinforce estimation obtained from each other.