Dataset

Flavonol base + 3O, O-Hex+C6H9O4; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR310914 contains the MS2 mass spectrum of Flavonol base + 3O, O-Hex+C6H9O4 with the InChIkey ZALWWUJLKFBCQF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H28O15/c1-27(38,8-17(31)32)9-18(33)39-10-16-20(34)22(36)23(37)26(41-16)42-25-21(35)19-14(30)6-13(29)7-15(19)40-24(25)11-2-4-12(28)5-3-11/h2-7,16,20,22-23,26,28-30,34,36-38H,8-10H2,1H3,(H,31,32)
SMILES O=C(O)CC(O)(C)CC(=O)OCC4OC(OC=2C(=O)C3=C(O)C=C(O)C=C3(OC=2(C1=CC=C(O)C=C1)))C(O)C(O)C4(O)
InChI Key ZALWWUJLKFBCQF-UHFFFAOYSA-N
Molecular Formula C27H28O15
Exact Mass 592.506 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-PR310914
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MetadataPublished 2019-03-28
Related Molecule
  • 5-[[6-[5,7-dihydroxy-2-(4-hydroxyphenyl)-4-oxochromen-3-yl]oxy-3,4,5-trihydroxyoxan-2-yl]methoxy]-3-hydroxy-3-methyl-5-oxopentanoic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    70117346 NMRShiftDB
    192853 ChEBI
    23757216 PubChem
    HMDB0041129 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.