S2 | STOFFIDENT | HSWT/LfU STOFF-IDENT Database of Water-Relevant Substances

The STOFF-IDENT database enables the search for exact masses from target or unknown lists and the automatic use of a Retention Time Index. See https://water.for-ident.org/#!home (single search for free; batch search after free registration). Dataset DOI: 10.5281/zenodo.2621451 Nov 17 2019 update: added CSV for PubChem upload.Jun 18, 2020 update: fixed synonym for CAS=1245526-82-2 after feedback from PubChem (Jeff).Jan 18, 2022 update: added IUPAC name instead of anakinra & deleted incorrect CAS (reported by Leon)