Dataset

Isosakuranin; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003637 contains the MS2 mass spectrum of Isosakuranin with the InChIkey KEEWIHDTSNESJZ-ZJHVPRRPSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C22H24O10/c1-29-11-4-2-10(3-5-11)15-8-14(25)18-13(24)6-12(7-16(18)31-15)30-22-21(28)20(27)19(26)17(9-23)32-22/h2-7,15,17,19-24,26-28H,8-9H2,1H3/t15-,17+,19+,20-,21+,22+/m0/s1
SMILES COC1=CC=C(C=C1)[C@@H]2CC(=O)C3=C(C=C(C=C3O2)O[C@H]4[C@@H]([C@H]([C@@H]([C@H](O4)CO)O)O)O)O
InChI Key KEEWIHDTSNESJZ-ZJHVPRRPSA-N
Molecular Formula C22H24O10
Exact Mass 448.137 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-BS003637
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Maintainer
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MetadataPublished 2017-12-01
Related Molecule
  • (2S)-5-hydroxy-2-(4-methoxyphenyl)-7-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3-dihydrochromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000238747844 ZINC
    102004611 PubChem
    J2.487.159B Nikkaji
    60024580 NMRShiftDB
    253901 Brenda
    168532 ChEBI
    LMPK12140336 LipidMaps
    CHEMBL4550017 ChEMBL
    HY-N4296 MedChemExpress
    PD125268 ProbesDrugs
    The data in this table is sourced from UniChem at EBI.