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.
Enter values for the spectrum record information.
Select [Record] to enter the record information.
Spectrum record identifier. This is auto-generated, but may be edited.
Brief description of the spectrum record.
Authors and affiliations of the spectrum record.
Copyright / license information.
References of the mass spectral data.
Comments about the spectrum record.
Select [CH$] to enter the chemical compound information.
Name of the chemical compound analyzed.
Category of the chemical compound.
Molecular formula of the chemical compound.
Exact mass of the chemical compound.
SMILES code.
InChI code.
Identifiers and links of the Chemical Compound to external databases. (e.g. "CAS 56-40-6", "KEGG C00037")
Spectrum records can have links to the following external databases:
CAS |
CHEBI |
CHEMPDB |
CHEMSPIDER |
KEGG |
KNAPSACK |
LIPIDBANK |
LIPIDMAPS |
PUBCHEM |
Comments about the chemical compound.
Select [AC$] to enter the analysis conditions information.
Commercial name, model and manufacturer of the mass spectrometer.
General type of the instrument.
Data type.
Polarity of the ion detection.
Analytical conditions.
Analytical method comments.
Select [MS$] to enter the mass spectrometric information.
Information of precursor or molecular ions.
Data peak detection processing methods.
Comments for the mass spectral data.
Select [PK$] to enter the peaks information.
Tool used for chemical annotation of peaks with a molecular formula.
Chemical annotation of peaks, including a molecular formula.
Comments about the mass spectral peaks.
Click [OK].
The Save MassBank Spectrum Record dialog appears.
Enter the filename and click [Save].