Dataset

Flavonol base + 4O, O-Hex-dHex, O-Hex; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR310937 contains the MS2 mass spectrum of Flavonol base + 4O, O-Hex-dHex, O-Hex with the InChIkey SPUFXPFDJYNCFD-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H40O21/c1-9-19(38)23(42)26(45)31(49-9)48-8-17-21(40)25(44)28(47)33(53-17)54-30-22(41)18-14(37)5-11(50-32-27(46)24(43)20(39)16(7-34)52-32)6-15(18)51-29(30)10-2-3-12(35)13(36)4-10/h2-6,9,16-17,19-21,23-28,31-40,42-47H,7-8H2,1H3
SMILES O=C4C(OC2OC(COC1OC(C)C(O)C(O)C1(O))C(O)C(O)C2(O))=C(OC5=CC(OC3OC(CO)C(O)C(O)C3(O))=CC(O)=C45)C=6C=CC(O)=C(O)C=6
InChI Key SPUFXPFDJYNCFD-UHFFFAOYSA-N
Molecular Formula C33H40O21
Exact Mass 772.662 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-RIKEN-PR310937
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MetadataPublished 2019-03-28
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5-hydroxy-7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-3-[3,4,5-trihydroxy-6-[(3,4,5-trihydroxy-6-methyloxan-2-yl)oxymethyl]oxan-2-yl]oxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    HMDB0037957 Human Metabolome Database
    70106140 NMRShiftDB
    182702 ChEBI
    13942388 PubChem
    The data in this table is sourced from UniChem at EBI.