Dataset

Bisphenol S

This MassBank record with Accession MSBNK-Antwerp_Univ-AN120833 contains the MS2 mass spectrum of Bisphenol S with the InChIkey VPWNQTHUCYMVMZ-UHFFFAOYSA-N.

Chemical Info

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	C1=CC(=CC=C1O)S(=O)(=O)C2=CC=C(C=C2)O
InChI Key	VPWNQTHUCYMVMZ-UHFFFAOYSA-N
Molecular Formula	C12H10O4S
Exact Mass	250.030 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-AN120833
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T09:29:59.904748
MetadataModified	2024-01-11T09:30:00.075474
MetadataPublished	2021-08-11

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
MCULE-1599233293	Mcule
HMDB0240712	Human Metabolome Database
TEKKUP	CCDC
J10.509K	Nikkaji
20096921	NMRShiftDB
SCHEMBL18838	SureChEMBL
ZINC000000056964	ZINC
DTXSID3022409	EPA CompTox Dashboard
CB65422755	ChemicalBook
MTBLC34372	Metabolights
34372	ChEBI
6JD	PDBe
CB4306294	ChemicalBook
C14216	KEGG Ligand
CHEMBL384441	ChEMBL
477783	eMolecules
The data in this table is sourced from UniChem at EBI.