Dataset

Amorphigenin; LC-ESI-QTOF; MS2; CE 40 ev; [M-H]-

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00231 contains the MS2 mass spectrum of Amorphigenin with the InChIkey ZJMLELXRQUXRIU-HBGVWJBISA-N.

Chemical Information

molecular Image
InChI InChI=1S/C23H22O7/c1-11(9-24)16-7-14-15(29-16)5-4-12-22(25)21-13-6-18(26-2)19(27-3)8-17(13)28-10-20(21)30-23(12)14/h4-6,8,16,20-21,24H,1,7,9-10H2,2-3H3/t16-,20-,21+/m1/s1
SMILES COC1=C(C=C2C(=C1)[C@H]3[C@@H](CO2)OC4=C(C3=O)C=CC5=C4C[C@@H](O5)C(=C)CO)OC
InChI Key ZJMLELXRQUXRIU-HBGVWJBISA-N
Molecular Formula C23H22O7
Exact Mass 410.137 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-Washington_State_Univ-BML00231
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MetadataPublished 2016-01-19
Related Molecule
  • (1S,6R,13S)-6-(3-hydroxyprop-1-en-2-yl)-16,17-dimethoxy-2,7,20-trioxapentacyclo[11.8.0.03,11.04,8.014,19]henicosa-3(11),4(8),9,14,16,18-hexaen-12-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    183897 ChEBI
    4796962 eMolecules
    92207 PubChem
    4208-09-7 ACToR
    SCHEMBL74859 SureChEMBL
    LMPK12060012 LipidMaps
    70015949 NMRShiftDB
    MCULE-6377337101 Mcule
    ZINC000003947515 ZINC
    CHEMBL465552 ChEMBL
    J15.134C Nikkaji
    The data in this table is sourced from UniChem at EBI.