Dataset

Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE:40 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003279 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 O(C=1C(=C(C(=C(C1[H])[H])C=2OC=3C(=C(O[H])C(=C(O[H])C3C(=O)C2O[C@]4([H])O[C@]([H])(C(O[C@@]5([H])O[C@]([H])(C([H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@]5([H])O[H])([H])[H])[C@@]([H])(O[H])[C@]([H])(O[H])[C@@]4([H])O[H])[H])[H])[H])[H])[H]
InChI Key RTATXGUCZHCSNG-QHWHWDPRSA-N
Molecular Formula C27H30O15
Exact Mass 594.159 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-BS-BS003279
Version
Author
Maintainer
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MetadataPublished 2017-12-01
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.