Dataset

Icariin; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003784 contains the MS2 mass spectrum of Icariin with the InChIkey TZJALUIVHRYQQB-XLRXWWTNSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H40O15/c1-13(2)5-10-17-19(45-33-28(42)26(40)23(37)20(12-34)46-33)11-18(35)21-24(38)31(48-32-27(41)25(39)22(36)14(3)44-32)29(47-30(17)21)15-6-8-16(43-4)9-7-15/h5-9,11,14,20,22-23,25-28,32-37,39-42H,10,12H2,1-4H3/t14-,20+,22-,23+,25+,26-,27+,28+,32-,33+/m0/s1
SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC2=C(OC3=C(C2=O)C(=CC(=C3CC=C(C)C)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O)C5=CC=C(C=C5)OC)O)O)O
InChI Key TZJALUIVHRYQQB-XLRXWWTNSA-N
Molecular Formula C33H40O15
Exact Mass 676.237 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-BS003784
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MetadataPublished 2017-12-01
Related Molecule
  • 5-hydroxy-2-(4-methoxyphenyl)-8-(3-methylbut-2-enyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[(2S,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DB12052 drugbank
    CHEBI:78420 chebi
    LMPK12112009 lipidmaps
    CHEMBL553204 chembl
    30140586 surechembl
    312615 surechembl
    5318997 pubchem
    VNM47R2QSQ fdasrs
    PD000540 probes_and_drugs
    KUNPAM CCDC
    203493 brenda
    50211497 bindingdb
    51226694 bindingdb
    Molport-002-507-276 molport
    The data in this table is sourced from UniChem at EBI.