Dataset

Umbelliferone

This MassBank record with Accession MSBNK-BS-BS003403 contains the MS2 mass spectrum of Umbelliferone with the InChIkey ORHBXUUXSCNDEV-UHFFFAOYSA-N.

Chemical Info

molecular Image
InChI InChI=1S/C9H6O3/c10-7-3-1-6-2-4-9(11)12-8(6)5-7/h1-5,10H
SMILES C1(=C(C(=C(C2=C1C(=C(C(=O)O2)[H])[H])[H])O[H])[H])[H]
InChI Key ORHBXUUXSCNDEV-UHFFFAOYSA-N
Molecular Formula C9H6O3
Exact Mass 162.032 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-BS-BS003403
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:36:03.127243
MetadataModified 2024-01-11T12:36:03.299484
MetadataPublished 2017-12-01
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.