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Chemistry Dashboard Data: DSSTox MS Ready Chemical Structures

posted on 2019-04-12, 15:55 authored by National Center for Computational Toxicology
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.