TY - DATA T1 - Chemistry Dashboard Data: DSSTox MS Ready Chemical Structures PY - 2018/09/17 AU - National Center for Computational Toxicology UR - https://epa.figshare.com/articles/dataset/DSSTox_MS_Ready_Mapping_File_11_14_2016/5588575 DO - 10.23645/epacomptox.5588575.v3 L4 - https://gaftp.epa.gov/COMPTOX/Sustainable_Chemistry_Data/Chemistry_Dashboard/2018/September/DSSToxMS-Ready_0910_2018.xlsx KW - DSSTox KW - MS Ready KW - Computational Toxicology KW - NCCT KW - Chemistry Dashboard KW - Toxicology N2 - The CompTox Chemistry Dashboard can be used by mass spectrometrists for the purpose of structure identification. A normal formula search would search the exact formula associated with any chemical, whether it include solvents of hydration, salts or multiple components. However, mass spectrometry detects ionized chemical structures and molecular formulae searches should be based on desalted, and desolvated structures with stereochemistry removed. We refer to these as “MS ready structures” and the MS-ready mappings are delivered as Excel Spreadsheets containing the Preferred Name, CAS-RN. DTXSID, Formula, Formula of the MS-ready structure and associated masses, SMILES and InChI Strings/Keys. ER -