This dataset contains all files in the publication: Predicting in-silico electron ionization mass spectra using quantum chemistry ##################### Shunyang Wang(1) (2), Tobias Kind(1), Dean J. Tantillo(2) and Oliver Fiehn(1) (1) West Coast Metabolomics Center, UC Davis Genome Center, University of California, 451 Health Sciences Drive, Davis, California 95616, United States (2) Department of Chemistry, University of California, 1 Shields Ave, Davis, California 95616, United States Content: 1)results: all output files of QCEIMS program in tar.gz 2)spectra: in-sillico spectra in .jdx format 3)structures: molecular structures in .mol and .tmol format Version 1.0 March 29 2020