Dataset

beta-Lapachone; LC-ESI-QTOF; MS2; [M+H]+; CE: 50eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00326 contains the MS2 mass spectrum of beta-Lapachone with the InChIkey QZPQTZZNNJUOLS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H14O3/c1-15(2)8-7-11-13(17)12(16)9-5-3-4-6-10(9)14(11)18-15/h3-6H,7-8H2,1-2H3
SMILES CC(C)(C3)Oc(c(C3)1)c(c2)c(ccc2)c(=O)c(=O)1
InChI Key QZPQTZZNNJUOLS-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-FIO00326
Version
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Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 2,2-dimethyl-3,4-dihydrobenzo[h]chromene-5,6-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C10367 KEGG Ligand
    CHEMBL15192 ChEMBL
    ARQ-501 clinicaltrials
    LAPACHONE clinicaltrials
    MB-12066 clinicaltrials
    HY-13555 MedChemExpress
    81348 BindingDB
    ZINC000001531790 ZINC
    J16.003B Nikkaji
    HMDB0249138 Human Metabolome Database
    KEMBAG CCDC
    DTXSID90197019 EPA CompTox Dashboard
    10429 ChEBI
    MTBLC10429 Metabolights
    DB11948 DrugBank
    CB1771280 ChemicalBook
    3885 PubChem
    60015850 NMRShiftDB
    PD001057 ProbesDrugs
    BETA LAPACHONE clinicaltrials
    15196477 PubChem: Thomson Pharma
    4707-32-8 ACToR
    500587-45-1 ACToR
    SCHEMBL107042 SureChEMBL
    6N4FA2QQ6A FDA SRS
    555950 eMolecules
    The data in this table is sourced from UniChem at EBI.