Overview

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.

To perform an analysis, users need to provide the following minimum information:

• ESI type
• Precursor m/z
• Precursor m/z tolerance (ppm)
• Fragment mass tolerance (ppm)
• HRMS/MS spectra

Examples are available via the “Example” button. Run the analysis using the “Analysis Start” button; it generates a summary page of the results.

Developer Information

Publications

Under construction

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