Dataset

Bisphenol B

This MassBank record with Accession MSBNK-Antwerp_Univ-AN120335 contains the MS2 mass spectrum of Bisphenol B with the InChIkey HTVITOHKHWFJKO-UHFFFAOYSA-N.

Chemical Info

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
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN120335
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T09:31:54.896865
MetadataModified 2024-01-11T09:31:55.076794
MetadataPublished 2021-08-11
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
CHEMBL371077 ChEMBL
C14225 KEGG Ligand
985501 eMolecules
MCULE-1241841294 Mcule
J4.202A Nikkaji
HMDB0245327 Human Metabolome Database
PD158801 ProbesDrugs
1RC731TJJA FDA SRS
77-40-7 ACToR
SCHEMBL68287 SureChEMBL
14823220 PubChem: Thomson Pharma
66166 PubChem
50410538 BindingDB
34581 ChEBI
DTXSID4022442 EPA CompTox Dashboard
ZINC000000394751 ZINC
CB2734903 ChemicalBook
H3W PDBe
The data in this table is sourced from UniChem at EBI.