Dataset

Saccharin; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EA281664 contains the MS2 mass spectrum of Saccharin with the InChIkey CVHZOJJKTDOEJC-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H5NO3S/c9-7-5-3-1-2-4-6(5)12(10,11)8-7/h1-4H,(H,8,9)
SMILES c12c(C(=O)NS1(=O)=O)cccc2
InChI Key CVHZOJJKTDOEJC-UHFFFAOYSA-N
Molecular Formula C7H5NO3S
Exact Mass 182.999 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EA281664
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Maintainer
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MetadataPublished 2014-01-14
Related Molecule
  • 1,1-dioxo-1,2-benzothiazol-3-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB12418 drugbank
    CHEBI:32111 chebi
    LSA rcsb_pdb
    CHEMBL310671 chembl
    176171 surechembl
    29358404 surechembl
    3816 surechembl
    7361433 surechembl
    173000350 pubchem
    5143 pubchem
    FST467XS7D fdasrs
    5432 gtopdb
    PD001485 probes_and_drugs
    SCCHRN CCDC
    117807 brenda
    165534 brenda
    5825 brenda
    LSA - Ideal conformer pdbe
    HMDB0029723 hmdb
    Molport-000-881-701 molport
    29278 bindingdb
    The data in this table is sourced from UniChem at EBI.