EPA Comptox Chemistry Dashboard "MS-Ready" File of Structures

2017-02-17T16:27:28Z (GMT) by Antony Williams
The EPA CompTox Chemistry Dashboard (at https://comptox.epa.gov) 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.