Dataset

Scoparone

This MassBank record with Accession MSBNK-RIKEN-PR311074 contains the MS2 mass spectrum of Scoparone with the InChIkey GUAFOGOEJLSQBT-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C11H10O4/c1-13-9-5-7-3-4-11(12)15-8(7)6-10(9)14-2/h3-6H,1-2H3
SMILES O=C1OC2=CC(OC)=C(OC)C=C2(C=C1)
InChI Key GUAFOGOEJLSQBT-UHFFFAOYSA-N
Molecular Formula C11H10O4
Exact Mass 206.197 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR311074
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T20:44:06.466028
MetadataModified 2024-01-11T20:44:06.643711
MetadataPublished 2019-03-28
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
50361374 BindingDB
HY-N0228 MedChemExpress
ZINC000000002067 ZINC
DTXSID10152640 EPA CompTox Dashboard
9055 ChEBI
HMDB0030818 Human Metabolome Database
97143 Brenda
CB3486326 ChemicalBook
PD044382 ProbesDrugs
14773197 PubChem: Thomson Pharma
120-08-1 ACToR
H5841PDT4Y FDA SRS
MTBLC9055 Metabolights
60021232 NMRShiftDB
8417 PubChem
SCHEMBL240777 SureChEMBL
J5.319H Nikkaji
POBZEO CCDC
MCULE-1591753422 Mcule
12015297 PubChem: Drugs of the Future
CHEMBL325864 ChEMBL
C09311 KEGG Ligand
492331 eMolecules
The data in this table is sourced from UniChem at EBI.