Dataset

Gibberellin A1; LC-ESI-QQ; MS2; CE:20.0 eV; [M-H]-

This MassBank record with Accession MSBNK-RIKEN-PR020136 contains the MS2 mass spectrum of Gibberellin A1 with the InChIkey JLJLRLWOEMWYQK-OBDJNFEBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H24O6/c1-9-7-17-8-18(9,24)5-3-10(17)19-6-4-11(20)16(2,15(23)25-19)13(19)12(17)14(21)22/h10-13,20,24H,1,3-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
SMILES OC(=O)C(C321)C([H])(C(C)54)C(CCC(O)5)(OC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1
InChI Key JLJLRLWOEMWYQK-OBDJNFEBSA-N
Molecular Formula C19H24O6
Exact Mass 348.157 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-RIKEN-PR020136
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (1R,2R,5S,8S,9S,10R,11S,12S)-5,12-dihydroxy-11-methyl-6-methylidene-16-oxo-15-oxapentacyclo[9.3.2.15,8.01,10.02,8]heptadecane-9-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:27717 chebi
    LMPR0104170001 lipidmaps
    676051 surechembl
    5280379 pubchem
    PD150900 probes_and_drugs
    XUQNAB CCDC
    179769 brenda
    49527 brenda
    6527 brenda
    Molport-046-691-971 molport
    The data in this table is sourced from UniChem at EBI.