Dataset

Gibberellin A3; LC-ESI-QQ; MS2; CE:40 V; [M-H]-

This MassBank record with Accession MSBNK-Waters-WA000215 contains the MS2 mass spectrum of Gibberellin A3 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 OC(=O)[C@H]([C@@]321)[C@]([H])([C@@](C)54)[C@](C=C[C@H](O)5)(OC(=O)4)[C@]([H])(CC[C@@](O)(C(=C)C3)C2)1
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-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000215
Version
Author
Maintainer
Language
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]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.