Dataset

Kaempferol-3-O-robinoside-7-O-rhamnoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR310470 contains the MS2 mass spectrum of Kaempferol-3-O-robinoside-7-O-rhamnoside with the InChIkey PEFASEPMJYRQBW-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C33H40O19/c1-10-19(36)23(40)26(43)31(47-10)46-9-17-21(38)25(42)28(45)33(51-17)52-30-22(39)18-15(35)7-14(49-32-27(44)24(41)20(37)11(2)48-32)8-16(18)50-29(30)12-3-5-13(34)6-4-12/h3-8,10-11,17,19-21,23-28,31-38,40-45H,9H2,1-2H3
SMILES CC1OC(OCC2OC(OC3=C(OC4=C(C(O)=CC(OC5OC(C)C(O)C(O)C5O)=C4)C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI Key PEFASEPMJYRQBW-UHFFFAOYSA-N
Molecular Formula C33H40O19
Exact Mass 740.664 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-PR310470
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • 5-hydroxy-2-(4-hydroxyphenyl)-7-(3,4,5-trihydroxy-6-methyloxan-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
    MCULE-3148851722 Mcule
    70029872 NMRShiftDB
    PD124215 ProbesDrugs
    729758 eMolecules
    81992-85-0 ACToR
    SCHEMBL241940 SureChEMBL
    DTXSID50417725 EPA CompTox Dashboard
    94922 Brenda
    HMDB0257285 Human Metabolome Database
    5351997 PubChem
    The data in this table is sourced from UniChem at EBI.