Dataset

Isoschaftoside; LC-ESI-QTOF; MS2; [M-H]-; CE: 20eV

This MassBank record with Accession MSBNK-Fiocruz-FIO00724 contains the MS2 mass spectrum of Isoschaftoside with the InChIkey OVMFOVNOXASTPA-VYUBKLCTSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C26H28O14/c27-6-13-18(32)21(35)23(37)26(40-13)16-20(34)15(25-22(36)17(31)11(30)7-38-25)19(33)14-10(29)5-12(39-24(14)16)8-1-3-9(28)4-2-8/h1-5,11,13,17-18,21-23,25-28,30-37H,6-7H2/t11-,13+,17-,18+,21-,22+,23+,25-,26-/m0/s1
SMILES Oc(c([C@H](O5)[C@@H]([C@H]([C@@H]([C@H]5CO)O)O)O)1)c([C@H](O4)[C@@H]([C@@H](O)[C@@H](O)C4)O)c(c(C2=O)c1OC(c(c3)ccc(O)c3)=C2)O
InChI Key OVMFOVNOXASTPA-VYUBKLCTSA-N
Molecular Formula C26H28O14
Exact Mass 564.148 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Fiocruz-FIO00724
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MetadataPublished 2016-01-19
Related Molecule
  • 5,7-dihydroxy-2-(4-hydroxyphenyl)-8-[(2S,3R,4R,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]-6-[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]chromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:75589 chebi
    LMPK12110243 lipidmaps
    CHEMBL2437365 chembl
    29399330 surechembl
    5082977 surechembl
    3084995 pubchem
    H27X8715V3 fdasrs
    PD125721 probes_and_drugs
    Molport-039-141-255 molport
    The data in this table is sourced from UniChem at EBI.