Dataset

Bergapten

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00719 contains the MS2 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-BML00719
Version
Author
Maintainer
Language
MetadataCreated	2024-01-11T22:15:27.814609
MetadataModified	2025-02-09T20:03:44.591080
MetadataPublished	2016-01-19
Related Molecule

Field	Value
Measurement Technique	liquid chromatography-mass spectrometry
Measurement Variables

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