Dataset

Gibberellin A44; LC-ESI-QQ; MS2; CE:40.0 eV; [M-H]-

This MassBank record with Accession MSBNK-RIKEN-PR020166 contains the MS2 mass spectrum of Gibberellin A44 with the InChIkey KSBJAONOPKRVRR-YTJHIPEWSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H26O5/c1-11-8-19-9-20(11,24)7-4-12(19)18-6-3-5-17(2,16(23)25-10-18)14(18)13(19)15(21)22/h12-14,24H,1,3-10H2,2H3,(H,21,22)/t12-,13+,14+,17+,18+,19-,20-/m0/s1
SMILES OC(=O)C(C321)C([H])(C(C)54)C(CCC5)(COC(=O)4)C([H])(CCC(O)(C(=C)C3)C2)1
InChI Key KSBJAONOPKRVRR-YTJHIPEWSA-N
Molecular Formula C20H26O5
Exact Mass 346.178 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-PR020166
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (1R,2R,5S,8S,9S,10S,11R)-5-hydroxy-11-methyl-6-methylidene-12-oxo-13-oxapentacyclo[9.3.3.15,8.01,10.02,8]octadecane-9-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:28211 chebi
    29392113 surechembl
    5460372 pubchem
    HMDB0036901 hmdb
    The data in this table is sourced from UniChem at EBI.