Dataset

Bisphenol B; LC-ESI-QTOF; MS2; CE: 5eV; R=7000; [M-H]-

This MassBank record with Accession MSBNK-Antwerp_Univ-AN120325 contains the MS2 mass spectrum of Bisphenol B with the InChIkey HTVITOHKHWFJKO-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C16H18O2/c1-3-16(2,12-4-8-14(17)9-5-12)13-6-10-15(18)11-7-13/h4-11,17-18H,3H2,1-2H3
SMILES CCC(C)(C1=CC=C(C=C1)O)C2=CC=C(C=C2)O
InChI Key HTVITOHKHWFJKO-UHFFFAOYSA-N
Molecular Formula C16H18O2
Exact Mass 242.131 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-Antwerp_Univ-AN120325
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MetadataPublished 2021-08-11
Related Molecule
  • 4-[2-(4-hydroxyphenyl)butan-2-yl]phenol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL371077 ChEMBL
    C14225 KEGG Ligand
    J4.202A Nikkaji
    HMDB0245327 Human Metabolome Database
    50410538 BindingDB
    34581 ChEBI
    DTXSID4022442 EPA CompTox Dashboard
    H3W PDBe
    MCULE-1241841294 Mcule
    ZINC000000394751 ZINC
    CB2734903 ChemicalBook
    PD158801 ProbesDrugs
    1RC731TJJA FDA SRS
    77-40-7 ACToR
    SCHEMBL68287 SureChEMBL
    14823220 PubChem: Thomson Pharma
    66166 PubChem
    985501 eMolecules
    The data in this table is sourced from UniChem at EBI.