Dataset

Cryptotanshinone; LC-ESI-QQQ; MS2; Frag=135.0V CID@10.0; [M+H]+

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA02698 contains the MS2 mass spectrum of Cryptotanshinone with the InChIkey GVKKJJOMQCNPGB-JTQLQIEISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H20O3/c1-10-9-22-18-12-6-7-13-11(5-4-8-19(13,2)3)15(12)17(21)16(20)14(10)18/h6-7,10H,4-5,8-9H2,1-3H3/t10-/m0/s1
SMILES C[C@H]1COC2=C1C(=O)C(=O)c1c2ccc2c1CCCC2(C)C
InChI Key GVKKJJOMQCNPGB-JTQLQIEISA-N
Molecular Formula C19H20O3
Exact Mass 296.370 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_NPDepo-NGA02698
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MetadataPublished 2018-04-04
Related Molecule
  • (1R)-1,6,6-trimethyl-2,7,8,9-tetrahydro-1H-naphtho[1,2-g][1]benzofuran-10,11-dione
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB15579 drugbank
    CHEBI:149838 chebi
    CHEMBL187460 chembl
    29387944 surechembl
    5940386 surechembl
    160254 pubchem
    5E9SXT166N fdasrs
    PD000715 probes_and_drugs
    RAVSOX CCDC
    11739 brenda
    147419 brenda
    262537 brenda
    263737 brenda
    Molport-002-507-503 molport
    57938 bindingdb
    The data in this table is sourced from UniChem at EBI.