Dataset

Bergapten; LC-ESI-QTOF; MS2; CE 10 ev; [M+H]+

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00701 contains the MS2 mass spectrum of Bergapten with the InChIkey BGEBZHIAGXMEMV-UHFFFAOYSA-N.

Chemical Information

molecular Image
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

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-BML00701
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
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    162452 Brenda
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    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.