Dataset

Umbelliferone

This MassBank record with Accession MSBNK-Fiocruz-FIO00495 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-FIO00495
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T16:36:25.308629
MetadataModified	2024-01-11T16:36:25.477736
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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