Dataset

Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR306651 contains the MS2 mass spectrum of Kaempferol-3-O-rutinoside with the InChIkey RTATXGUCZHCSNG-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H30O15/c1-9-17(31)20(34)22(36)26(39-9)38-8-15-18(32)21(35)23(37)27(41-15)42-25-19(33)16-13(30)6-12(29)7-14(16)40-24(25)10-2-4-11(28)5-3-10/h2-7,9,15,17-18,20-23,26-32,34-37H,8H2,1H3
SMILES CC1OC(OCC2OC(OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI Key RTATXGUCZHCSNG-UHFFFAOYSA-N
Molecular Formula C27H30O15
Exact Mass 594.522 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-PR306651
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • 5,7-dihydroxy-2-(4-hydroxyphenyl)-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
    57305136 PubChem: Thomson Pharma
    60021817 NMRShiftDB
    PD098901 ProbesDrugs
    18595342 eMolecules
    HMDB0037574 Human Metabolome Database
    12313332 PubChem
    SCHEMBL10000318 SureChEMBL
    CHEMBL1419228 ChEMBL
    139410 ChEBI
    MCULE-1420726466 Mcule
    The data in this table is sourced from UniChem at EBI.