Dataset

Coumarin

This MassBank record with Accession MSBNK-Washington_State_Univ-BML01366 contains the MS2 mass spectrum of Coumarin with the InChIkey ZYGHJZDHTFUPRJ-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
SMILES	C1=CC=C2C(=C1)C=CC(=O)O2
InChI Key	ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Molecular Formula	C9H6O2
Exact Mass	146.037 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-sa/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML01366
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:25:18.093791
MetadataModified	2024-01-11T22:25:18.246197
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
494397	eMolecules
2835	Brenda
HMDB0001218	Human Metabolome Database
MTBLC28794	Metabolights
CB3112168	ChemicalBook
51215	Brenda
6345	Brenda
coumarin	DailyMed
12342	BindingDB
COUMARIN	DailyMed
COUMARIN	rxnorm
ZINC000000074709	ZINC
HY-N0709	MedChemExpress
DTXSID7020348	EPA CompTox Dashboard
738	DrugCentral
COUMARIN	clinicaltrials
323	PubChem
coumarin	Atlas
15321560	PubChem: Thomson Pharma
coumarin	Selleck
91-64-5	ACToR
coumarin	Recon
LSM-2519	LINCS
A4VZ22K1WT	FDA SRS
PD002499	ProbesDrugs
10008786	NMRShiftDB
MCULE-5433669098	Mcule
COUMAR	CCDC
250629	Brenda
J3.218B	Nikkaji
SCHEMBL6252	SureChEMBL
The data in this table is sourced from UniChem at EBI.