Use cases:
Exploration of novel biomarkers, discovery of therapeutic targets for diseases,
and structural annotation of bioactive molecules.
MassBank in silico is a library of MS/MS spectra predicted
in silico from compound structures.
This web tool has been developed as part of the Shin-MassBank project.
Users can input exact monoisotopic mass and MS/MS spectra in text format,
and compare them with in silico-predicted MS/MS spectra generated from
human-related metabolites registered in HMDB and KEGG, enabling structure annotation.
The tool is accessible via “Structure Annotation” and is freely available
without registration or fees.