Dataset

Umbelliferone

This MassBank record with Accession MSBNK-Fiocruz-FIO00498 contains the MS2 mass spectrum of Umbelliferone with the InChIkey ORHBXUUXSCNDEV-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
SMILES	O=C(C=2)Oc(c1)c(C2)ccc(O)1
InChI Key	ORHBXUUXSCNDEV-UHFFFAOYSA-N
Molecular Formula	C9H6O3
Exact Mass	162.032 g/mol

Data and Resources

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Metadata Information

Field	Value
DOI
License URL	https://creativecommons.org/licenses/by-nc/4.0
Source	https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00498
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:40:11.628745
MetadataModified	2024-01-11T16:40:11.802902
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
50174558	BindingDB
ZINC000000058111	ZINC
DTXSID5052626	EPA CompTox Dashboard
HY-N0573	MedChemExpress
4113	Brenda
27510	Rhea
HMDB0029865	Human Metabolome Database
167421	Brenda
2505	Brenda
93645	Brenda
CB1854673	ChemicalBook
MTBLC27510	Metabolights
5281426	PubChem
PD002087	ProbesDrugs
60Z60NTL4G	FDA SRS
07L	PDBe
15321753	PubChem: Thomson Pharma
hcoumarin	Recon
93-35-6	ACToR
LSM-3960	LINCS
DETFOX	CCDC
MCULE-5007617058	Mcule
10016208	NMRShiftDB
SCHEMBL22018	SureChEMBL
J4.673F	Nikkaji
C09315	KEGG Ligand
87550949	PubChem: Drugs of the Future
CHEMBL51628	ChEMBL
27510	ChEBI
533086	eMolecules
The data in this table is sourced from UniChem at EBI.