Dataset

Umbelliferone

This MassBank record with Accession MSBNK-BS-BS003401 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-BS003401
Version
Author
Maintainer
Language
MetadataCreated 2024-01-11T12:33:46.622237
MetadataModified 2024-01-11T12:33:46.800437
MetadataPublished 2017-12-01
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.