Dataset

Bergapten

This MassBank record with Accession MSBNK-Washington_State_Univ-BML80817 contains the MS mass spectrum of Bergapten with the InChIkey BGEBZHIAGXMEMV-UHFFFAOYSA-N.

Chemical Info

InChI	InChI=1S/C12H8O4/c1-14-12-7-2-3-11(13)16-10(7)6-9-8(12)4-5-15-9/h2-6H,1H3
SMILES	COC1=C2C=CC(=O)OC2=CC3=C1C=CO3
InChI Key	BGEBZHIAGXMEMV-UHFFFAOYSA-N
Molecular Formula	C12H8O4
Exact Mass	216.042 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-BML80817
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:28:10.915212
MetadataModified	2024-01-11T22:28:11.079376
MetadataPublished	2016-01-19

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

Data-Source Molecule ID	Data-Source
2355	PubChem
PD002008	ProbesDrugs
4FVK84C92X	FDA SRS
18293	ChEBI
15220326	PubChem: Thomson Pharma
SCHEMBL50066	SureChEMBL
484-20-8	ACToR
LSM-20001	LINCS
MCULE-7768334865	Mcule
J12.563F	Nikkaji
10025008	NMRShiftDB
36374	Brenda
MTBLC18293	Metabolights
162452	Brenda
29806	Brenda
DB12216	DrugBank
18293	Rhea
HMDB0030637	Human Metabolome Database
CB7125968	ChemicalBook
DTXSID1025560	EPA CompTox Dashboard
3021	DrugCentral
ZINC000000057731	ZINC
ARARIW	CCDC
246015	Brenda
5-METHOXYPSORALEN	rxnorm
5-METHOXYPSORALEN	clinicaltrials
BERGAPTEN	clinicaltrials
HY-N0370	MedChemExpress
50067880	BindingDB
CHEMBL24171	ChEMBL
C01557	KEGG Ligand
493895	eMolecules
The data in this table is sourced from UniChem at EBI.