Metabolite Prediction

  mass calculator        user manual      
by Peak-Substructure Relationships by Annotated Neutral Losses

Query File       sample file   sample archive 

The present tool elucidates possible chemical substructures of the unknown metabolite from the query ESI-MS2 data by using the relationships that linked the observed product ions to chemical substructures. Additionally possible molecular formulae of the unknown metabolite are predicted from the precursor ion. KNApSAcK database http://kanaya.naist.jp/knapsack_jsp/top.html provides a list of metabolites that satisfy the predicted molecular formula with the possible chemical substructures. Finally the prediction tool outputs the list as the candidates of the unknown metabolite.