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Predicted MS/MS Spectra in ESI-negative mode of CompTox Chemicals Dashboard Structures
datasetposted on 01.02.2019, 14:48 by EPA's National Center for Computational Toxicology
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.