Dataset

Coumarin

This MassBank record with Accession MSBNK-Fiocruz-FIO00037 contains the MS2 mass spectrum of Coumarin with the InChIkey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
SMILES O=C(C=1)Oc(c2)c(ccc2)C1
InChI Key ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Molecular Formula C9H6O2
Exact Mass 146.037 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00037
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T16:36:57.043719
MetadataModified 2024-01-11T16:36:57.233822
MetadataPublished 2016-01-19
Field Value
Measurement Technique liquid chromatography-mass spectrometry
Measurement Variables
Data-Source Molecule ID Data-Source
DB04665 DrugBank
COU PDBe
CHEMBL6466 ChEMBL
28794 ChEBI
C05851 KEGG Ligand
12342 BindingDB
COUMARIN DailyMed
COUMARIN rxnorm
COUMARIN clinicaltrials
HY-N0709 MedChemExpress
DTXSID7020348 EPA CompTox Dashboard
COUMAR CCDC
ZINC000000074709 ZINC
SCHEMBL6252 SureChEMBL
J3.218B Nikkaji
250629 Brenda
738 DrugCentral
coumarin DailyMed
CB3112168 ChemicalBook
HMDB0001218 Human Metabolome Database
2835 Brenda
51215 Brenda
6345 Brenda
MTBLC28794 Metabolights
LSM-2519 LINCS
15321560 PubChem: Thomson Pharma
coumarin Selleck
91-64-5 ACToR
coumarin Recon
A4VZ22K1WT FDA SRS
coumarin Atlas
PD002499 ProbesDrugs
323 PubChem
MCULE-5433669098 Mcule
10008786 NMRShiftDB
494397 eMolecules
The data in this table is sourced from UniChem at EBI.