Predicted MS/MS Spectra in ESI-negative mode of CompTox Chemicals Dashboard Structures
2019-02-01T14:48:29Z (GMT) by
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. (<a href="https://doi.org/10.1007/s11306-014-0676-4">https://doi.org/10.1007/s11306-014-0676-4</a>) in ESI-negative mode. These data are provided in .dat ASCII format.