MS Spectrum Prediction

Follow the menu 'Prediction/MS Prediction/Settings' to choose the desired adducts and losses used for the predictions:

You can add new adducts by clicking on the 'blue plus' button. For example, to add an electron, just type 'H' for the adduct and 'H+' for the loss (the net result will be an electron):

Select 'Predict' (under the prediction ribbon) to simulate the mass spectra with the desired losses and adducts:

This will display a new window to enter the desired molecular formula or to select between the recent used or from the compounds available in the 'table of compounds':
 

After having clicked on the blue plus button to add the desired formula and clicked OK, you will get the MS prediction table with all the applicable adducts:

The simulated mass spectrum can be obtained even if there is no experimental spectrum present:

- if there is an experimental spectrum, the simulated spectra will be superimposed on the experimental spectrum by selecting each of them in the Mass Prediction table. Each of the predicted mass spectra can be exported to a new page by clicking on Export button from the table.

- if there is no experimental spectrum, the simulated spectra can be displayed just by exporting each of them using the Export button.

You can obtain the error in ppm or in Da from a theoretical m/z value and the experimental one. The experimental value can be introduced graphically by selecting the peak in the experimental mass spectrum or by entering the mass value.

See also this video