Dataset

Icariin; LC-ESI-QQQ; MS2; Frag=135.0V CID@25.0; [M+HCOO]-

This MassBank record with Accession MSBNK-RIKEN_NPDepo-NGA05039 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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_NPDepo-NGA05039
Version
Author
Maintainer
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MetadataPublished 2018-04-04
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL553204 ChEMBL
    C17555 KEGG Ligand
    SAM001246560 NIH Clinical Collection
    12015192 PubChem: Drugs of the Future
    ICARIIN rxnorm
    ICARIIN clinicaltrials
    LMPK12112009 LipidMaps
    J15.942E Nikkaji
    KUNPAM CCDC
    HY-N0014 MedChemExpress
    50027363 BindingDB
    ZINC000003960893 ZINC
    203493 Brenda
    CB7345038 ChemicalBook
    DB12052 DrugBank
    MCULE-2932284439 Mcule
    VNM47R2QSQ FDA SRS
    78420 ChEBI
    5318997 PubChem
    60030612 NMRShiftDB
    PD000540 ProbesDrugs
    14912917 PubChem: Thomson Pharma
    SCHEMBL312615 SureChEMBL
    15508550 PubChem: Thomson Pharma
    LSM-3462 LINCS
    4775472 eMolecules
    The data in this table is sourced from UniChem at EBI.