Dataset

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

This MassBank record with Accession MSBNK-RIKEN-PR302977 contains the MS2 mass spectrum of Kaempferol-3-O-rutinoside with the InChIkey RTATXGUCZHCSNG-QHWHWDPRSA-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/t9-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
SMILES C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](OC3=C(OC4=CC(O)=CC(O)=C4C3=O)C3=CC=C(O)C=C3)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O
InChI Key RTATXGUCZHCSNG-QHWHWDPRSA-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-PR302977
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MetadataPublished 2019-03-28
Related Molecule
  • 5,7-dihydroxy-2-(4-hydroxyphenyl)-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-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
    CHEBI:69657 chebi
    LMPK12111734 lipidmaps
    CHEMBL498879 chembl
    240355 surechembl
    29403154 surechembl
    5318767 pubchem
    4056D20K3H fdasrs
    PD100252 probes_and_drugs
    143458 brenda
    151058 brenda
    173642 brenda
    201852 brenda
    89235 brenda
    89359 brenda
    HMDB0302426 hmdb
    Molport-001-740-194 molport
    The data in this table is sourced from UniChem at EBI.