Dataset

Gibberellin A4; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-NaToxAq-NA002089 contains the MS2 mass spectrum of Gibberellin A4 with the InChIkey RSQSQJNRHICNNH-NFMPGMCNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H24O5/c1-9-7-18-8-10(9)3-4-11(18)19-6-5-12(20)17(2,16(23)24-19)14(19)13(18)15(21)22/h10-14,20H,1,3-8H2,2H3,(H,21,22)/t10-,11-,12+,13-,14-,17-,18+,19-/m1/s1
SMILES C[C@]12[C@H]3[C@H](C(O)=O)[C@@]45C[C@@H](CC[C@H]4[C@@]3(CC[C@@H]1O)OC2=O)C(=C)C5
InChI Key RSQSQJNRHICNNH-NFMPGMCNSA-N
Molecular Formula C19H24O5
Exact Mass 332.162 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-NaToxAq-NA002089
Version
Author
Maintainer
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MetadataPublished 2019-07-31
Related Molecule
  • (1R,2R,5R,8R,9S,10R,11S,12S)-12-hydroxy-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
    DB07815 drugbank
    CHEBI:32902 chebi
    LMPR0104170021 lipidmaps
    GA4 rcsb_pdb
    385180 surechembl
    92109 pubchem
    1360M56KLC fdasrs
    GA4 pdbe
    PD004985 probes_and_drugs
    SISZOK CCDC
    135974 brenda
    137199 brenda
    20736 brenda
    32476 brenda
    9570 brenda
    The data in this table is sourced from UniChem at EBI.