Dataset

Bisphenol AF

This MassBank record with Accession MSBNK-Antwerp_Univ-AN120130 contains the MS2 mass spectrum of Bisphenol AF with the InChIkey ZFVMWEVVKGLCIJ-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C15H10F6O2/c16-14(17,18)13(15(19,20)21,9-1-5-11(22)6-2-9)10-3-7-12(23)8-4-10/h1-8,22-23H
SMILES	C1=CC(=CC=C1C(C2=CC=C(C=C2)O)(C(F)(F)F)C(F)(F)F)O
InChI Key	ZFVMWEVVKGLCIJ-UHFFFAOYSA-N
Molecular Formula	C15H10F6O2
Exact Mass	336.058 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Antwerp_Univ-AN120130
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:29:59.076092
MetadataModified	2024-01-11T09:29:59.229441
MetadataPublished	2021-08-11

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
CHEMBL1900054	ChEMBL
C14350	KEGG Ligand
492527	eMolecules
73864	PubChem
72754	ChEBI
15976750	PubChem: Thomson Pharma
OH7IX8A37J	FDA SRS
1478-61-1	ACToR
110444-90-1	ACToR
60027513	NMRShiftDB
0CZ	PDBe
HMDB0249276	Human Metabolome Database
TIBVOQ	CCDC
J23.080D	Nikkaji
50544707	BindingDB
MCULE-9923151908	Mcule
SCHEMBL21027	SureChEMBL
ZINC000000043843	ZINC
DTXSID7037717	EPA CompTox Dashboard
CB5432266	ChemicalBook
MTBLC72754	Metabolights
The data in this table is sourced from UniChem at EBI.