GenForm

This is an open source implementation of molecular formula calculation by high resolution MS and MS/MS data as described in

M. Meringer, S. Reinker, J. Zhang, A. Muller: MS/MS Data Improves Automated Determination of Molecular Formulas by Mass Spectrometry. MATCH Commun. Math. Comput. Chem. 65, 259-290, 2011.

The software user manual is available here: https://www.researchgate.net/publication/307964728_MOLGEN-MSMS_Software_User_Manual

Example MS and MS/MS data files for GenForm can be downloaded here: https://sourceforge.net/p/genform/code/HEAD/tree/trunk/data/

A first program call could look like this:
GenForm ms=SinapinicAcidMs.txt msms=SinapinicAcidMsMs.txt exist out