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MassBank
Create spectrum record
Create Spectrum Record

MassBank

Create spectrum record

Create Spectrum Record
  1. While a spectrum whose peaks have already been detected is displayed, Select [Tools] in the menu bar and then select [MassBank] > [Create Spectrum Record] from the drop down menu.

    The Create MassBank Spectrum Record dialog appears. Note that settings are displayed on five tabs in this dialog.

  2. Enter values for the spectrum record information.

    • Select [Record] to enter the record information.

      Accession

      Spectrum record identifier. This is auto-generated, but may be edited.

      Title

      Brief description of the spectrum record.

      Authors

      Authors and affiliations of the spectrum record.

      Copyright

      Copyright / license information.

      Publications

      References of the mass spectral data.

      Record Comments

      Comments about the spectrum record.

    • Select [CH$] to enter the chemical compound information.

      Compound Name

      Name of the chemical compound analyzed.

      Compound Class

      Category of the chemical compound.

      Formula

      Molecular formula of the chemical compound.

      Exact Mass

      Exact mass of the chemical compound.

      SMILES

      SMILES code.

      IUPAC

      InChI code.

      Links

      Identifiers and links of the Chemical Compound to external databases. (e.g. "CAS 56-40-6", "KEGG C00037")

      Spectrum records can have links to the following external databases:

      CAS
      CHEBI
      CHEMPDB
      CHEMSPIDER
      KEGG
      KNAPSACK
      LIPIDBANK
      LIPIDMAPS
      PUBCHEM
      Chemical Comments

      Comments about the chemical compound.

    • Select [AC$] to enter the analysis conditions information.

      Instrument

      Commercial name, model and manufacturer of the mass spectrometer.

      Instrument Type

      General type of the instrument.

      MS Type

      Data type.

      Mode

      Polarity of the ion detection.

      Conditions

      Analytical conditions.

      Analytical Comments

      Analytical method comments.

    • Select [MS$] to enter the mass spectrometric information.

      Focused Ions

      Information of precursor or molecular ions.

      Processings

      Data peak detection processing methods.

      Mass Spectrometric Comments

      Comments for the mass spectral data.

    • Select [PK$] to enter the peaks information.

      Annotation Method

      Tool used for chemical annotation of peaks with a molecular formula.

      Annotation

      Chemical annotation of peaks, including a molecular formula.

      Mass Spectral Comments

      Comments about the mass spectral peaks.

  3. Click [OK].

    The Save MassBank Spectrum Record dialog appears.

  4. Enter the filename and click [Save].