Dataset

alpha-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 30eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00319 contains the MS2 mass spectrum of alpha-Lapachone with the InChIkey PJWHOPKRRBUSDH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-12(16)9-5-3-4-6-10(9)13(17)14(11)18-15/h3-6H,7-8H2,1-2H3
SMILES CC(C)(C3)Oc(c(=O)1)c(C3)c(=O)c(c2)c(ccc2)1
InChI Key PJWHOPKRRBUSDH-UHFFFAOYSA-N
Molecular Formula C15H14O3
Exact Mass 242.094 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00319
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 2,2-dimethyl-3,4-dihydrobenzo[g]chromene-5,10-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    118712 Brenda
    14319 Brenda
    72732 PubChem
    60075755 NMRShiftDB
    PD001058 ProbesDrugs
    15440353 PubChem: Thomson Pharma
    4707-33-9 ACToR
    SCHEMBL102553 SureChEMBL
    182892 ChEBI
    CHEMBL441441 ChEMBL
    CB7637889 ChemicalBook
    J16.002D Nikkaji
    DTXSID00197020 EPA CompTox Dashboard
    24810 BindingDB
    WOMWIF CCDC
    ZINC000001628348 ZINC
    VPE3AOX9QV FDA SRS
    The data in this table is sourced from UniChem at EBI.