Dataset

Sulisobenzone; LC-ESI-QFT; MS2; CE: 150%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ500208 contains the MS2 mass spectrum of Sulisobenzone with the InChIkey CXVGEDCSTKKODG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H12O6S/c1-20-12-8-11(15)10(7-13(12)21(17,18)19)14(16)9-5-3-2-4-6-9/h2-8,15H,1H3,(H,17,18,19)
SMILES COC1=C(C=C(C(=C1)O)C(=O)C2=CC=CC=C2)S(=O)(=O)O
InChI Key CXVGEDCSTKKODG-UHFFFAOYSA-N
Molecular Formula C14H12O6S
Exact Mass 308.036 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Eawag-EQ500208
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Maintainer
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MetadataPublished 2021-03-16
Related Molecule
  • 5-benzoyl-4-hydroxy-2-methoxybenzenesulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB11185 drugbank
    CHEBI:135312 chebi
    I4Y rcsb_pdb
    CHEMBL2059073 chembl
    16330 surechembl
    29360128 surechembl
    19988 pubchem
    1W6L629B4K fdasrs
    PD000393 probes_and_drugs
    HMDB0258614 hmdb
    Molport-001-760-064 molport
    3572 drugcentral
    The data in this table is sourced from UniChem at EBI.