Spectra Prediction

This function predicts QToF MS/MS spectra for multiple collision energies for a given input small molecule. Spectra are computed for low (10 eV), medium (20 eV) and high (40 eV) collision energy levels and are represented by a list of 'mass intensity' pairs, each corresponding to a peak in the spectrum.

InChI strings need to start with "InChI=" and are not expected to have any charge - an additional proton will be added or removed. Maximum compound size is 200 atoms.
Load InChI Example #1
Load SMILES Example #1
Load SMILES Example #2
Please wait while your input is validated (this may take a few seconds)
If you wish to run multiple jobs, input larger query molecules, or customize the computation parameters, you can freely download the docker image.