Dataset

Gibberellic acid; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-

This MassBank record with Accession MSBNK-LCSB-LU044953 contains the MS2 mass spectrum of Gibberellic acid with the InChIkey IXORZMNAPKEEDV-OBDJNFEBSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H22O6/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/h4,6,10-13,20,24H,1,3,5,7-8H2,2H3,(H,21,22)/t10-,11+,12-,13-,16-,17+,18+,19-/m1/s1
SMILES C[C@@]12[C@H]3[C@H](C(O)=O)[C@@]45CC(=C)[C@@](O)(C4)CC[C@H]5[C@]3(OC1=O)C=C[C@@H]2O
InChI Key IXORZMNAPKEEDV-OBDJNFEBSA-N
Molecular Formula C19H22O6
Exact Mass 346.142 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-LCSB-LU044953
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MetadataPublished 2020-08-19
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]heptadec-13-ene-9-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB07814 drugbank
    CHEBI:28833 chebi
    LMPR0104170002 lipidmaps
    GA3 rcsb_pdb
    CHEMBL1232952 chembl
    15577 surechembl
    6466 pubchem
    PD002050 probes_and_drugs
    BUWZAU CCDC
    12539 brenda
    12790 brenda
    21845 brenda
    45546 brenda
    5658 brenda
    BU0A7MWB6L fdasrs
    HMDB0003559 hmdb
    Molport-003-931-014 molport
    50561592 bindingdb
    The data in this table is sourced from UniChem at EBI.