by Peak-Substructure Relationships
by Annotated Neutral Losses
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
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.
Search similar spectra on a neutral loss-to-neutral loss basis
Retrieves spectra similar to user’s spectrum in terms of molecular formulae.
This search is helpful to predict the chemical structure of unknown metabolites.