Dataset

Spiraeoside; LC-ESI-QTOF; MS; CE:10 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003314 contains the MS mass spectrum of Spiraeoside with the InChIkey OIUBYZLTFSLSBY-HMGRVEAOSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H20O12/c22-6-13-15(26)17(28)19(30)21(33-13)32-11-2-1-7(3-9(11)24)20-18(29)16(27)14-10(25)4-8(23)5-12(14)31-20/h1-5,13,15,17,19,21-26,28-30H,6H2/t13-,15-,17+,19-,21-/m1/s1
SMILES C1(=C(C(=C(C(=C1C2=C(C(=O)C3=C(C(=C(C(=C3O2)[H])O[H])[H])O[H])O[H])[H])O[H])O[C@@]4([H])[C@@]([H])([C@]([H])([C@@]([H])([C@]([H])(O4)C(O[H])([H])[H])O[H])O[H])O[H])[H])[H]
InChI Key OIUBYZLTFSLSBY-HMGRVEAOSA-N
Molecular Formula C21H20O12
Exact Mass 464.096 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-BS-BS003314
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • 3,5,7-trihydroxy-2-[3-hydroxy-4-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:75839 chebi
    LMPK12112184 lipidmaps
    CHEMBL402947 chembl
    1155660 surechembl
    29399620 surechembl
    29707303 surechembl
    5320844 pubchem
    K2B74751XI fdasrs
    PD166756 probes_and_drugs
    13691 brenda
    138081 brenda
    174045 brenda
    185263 brenda
    192226 brenda
    229829 brenda
    229830 brenda
    25125 brenda
    49390 brenda
    49391 brenda
    83696 brenda
    HMDB0037932 hmdb
    DTXSID00174078 comptox
    FDB017095 foodb
    Molport-006-069-272 molport
    50362884 bindingdb
    The data in this table is sourced from UniChem at EBI.