Dataset

Silymarin 10.15 min; LC-ESI-QTOF; MS2; CE:20 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003846 contains the MS2 mass spectrum of Silymarin 10.15 min with the InChIkey SEBFKMXJBCUCAI-WAABAYLZSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C25H22O10/c1-32-17-6-11(2-4-14(17)28)24-20(10-26)33-16-5-3-12(7-18(16)34-24)25-23(31)22(30)21-15(29)8-13(27)9-19(21)35-25/h2-9,20,23-29,31H,10H2,1H3/t20-,23-,24-,25+/m0/s1
SMILES COC1=C(C=CC(=C1)[C@H]2[C@@H](OC3=C(O2)C=C(C=C3)[C@@H]4[C@H](C(=O)C5=C(C=C(C=C5O4)O)O)O)CO)O
InChI Key SEBFKMXJBCUCAI-WAABAYLZSA-N
Molecular Formula C25H22O10
Exact Mass 482.121 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-BS003846
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (2R,3R)-3,5,7-trihydroxy-2-[(2S,3S)-3-(4-hydroxy-3-methoxyphenyl)-2-(hydroxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB71267458 ChemicalBook
    HY-N7046 MedChemExpress
    CATXAW CCDC
    ZINC000001530850 ZINC
    J1.382.200J Nikkaji
    DTXSID30858697 EPA CompTox Dashboard
    50088491 BindingDB
    CHEMBL592675 ChEMBL
    24408 Brenda
    175992 Brenda
    853OHH1429 FDA SRS
    15980112 PubChem: Thomson Pharma
    SCHEMBL751461 SureChEMBL
    PD054461 ProbesDrugs
    60027018 NMRShiftDB
    65666-07-1 ACToR
    1548994 PubChem
    36095409 eMolecules
    The data in this table is sourced from UniChem at EBI.