%0 Generic %A Toxicology, EPA's National Center for Computational %D 2019 %T Predicted MS/MS Spectra in ESI-negative mode of CompTox Chemicals Dashboard Structures %U https://epa.figshare.com/articles/dataset/Predicted_MS_MS_Spectra_in_ESI-negative_mode_of_CompTox_Chemicals_Dashboard_Structures/7660934 %R 10.23645/epacomptox.7660934.v1 %2 https://gaftp.epa.gov/COMPTOX/NCCT_Publication_Data/Williams_A/CFM-ID/ESI-MSMS-neg-2018-Oct12.dat.gz %K Computational Toxicology %K DSSTox %K MS-ready %K Chemicals Dashboard %K Structural Analysis %K Toxicology %X Predicted MS/MS spectra of ~700,000 chemical structures from the CompTox Chemicals Dashboard were generated using the CFM-ID model developed by Allen, et al. (https://doi.org/10.1007/s11306-014-0676-4) in ESI-negative mode. These data are provided in .dat ASCII format. %I The United States Environmental Protection Agency’s Center for Computational Toxicology and Exposure