Dataset

Bisphenol S; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M-H]-

This MassBank record with Accession MSBNK-Athens_Univ-AU237058 contains the MS2 mass spectrum of Bisphenol S with the InChIkey VPWNQTHUCYMVMZ-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H10O4S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8,13-14H
SMILES OC1=CC=C(C=C1)S(=O)(=O)C1=CC=C(O)C=C1
InChI Key VPWNQTHUCYMVMZ-UHFFFAOYSA-N
Molecular Formula C12H10O4S
Exact Mass 250.030 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-Athens_Univ-AU237058
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MetadataPublished 2019-03-29
Related Molecule
  • 4-(4-hydroxyphenyl)sulfonylphenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    6626 PubChem
    3OX4RR782R FDA SRS
    14868482 PubChem: Thomson Pharma
    80-09-1 ACToR
    280144-23-2 ACToR
    477783 eMolecules
    CB4306294 ChemicalBook
    MTBLC34372 Metabolights
    20096921 NMRShiftDB
    MCULE-1599233293 Mcule
    SCHEMBL18838 SureChEMBL
    HMDB0240712 Human Metabolome Database
    TEKKUP CCDC
    J10.509K Nikkaji
    DTXSID3022409 EPA CompTox Dashboard
    ZINC000000056964 ZINC
    CB65422755 ChemicalBook
    34372 ChEBI
    6JD PDBe
    C14216 KEGG Ligand
    CHEMBL384441 ChEMBL
    The data in this table is sourced from UniChem at EBI.