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 Shi-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 (M+H or M-H)
  Criteria: only M+H (positive mode) or M-H (negative mode) are supported.
• Exact mass (neutral)
  Criteria: monoisotopic neutral mass, at least 5 decimal places recommended.
• Exact mass tolerance (ppm)
  Criteria: default 5 ppm, recommended ≤ 5 ppm.
• Fragment mass tolerance (ppm)
  Criteria: default 20 ppm, recommended 10–20 ppm depending on instrument.
• HRMS/MS spectra
  Criteria: plain text format, one peak per line (m/z intensity).
  Example:
  129.0709  658
  156.0813  999

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