Dataset

Kaempferol-3-O-rutinoside; LC-ESI-QTOF; MS2; CE:50 eV; [M-H]-

This MassBank record with Accession MSBNK-BS-BS003280 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-BS003280
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
    CHEMBL498879 ChEMBL
    J254.147E Nikkaji
    MCULE-3239674829 Mcule
    HY-N1475 MedChemExpress
    60005884 NMRShiftDB
    HMDB0302426 Human Metabolome Database
    143458 Brenda
    89235 Brenda
    89359 Brenda
    151058 Brenda
    201852 Brenda
    CB6690629 ChemicalBook
    ZINC000004349478 ZINC
    MTBLC69657 Metabolights
    173642 Brenda
    69657 ChEBI
    SCHEMBL240355 SureChEMBL
    5318767 PubChem
    LMPK12111734 LipidMaps
    14862614 PubChem: Thomson Pharma
    4056D20K3H FDA SRS
    17650-84-9 ACToR
    PD100252 ProbesDrugs
    6859621 eMolecules
    35875949 eMolecules
    The data in this table is sourced from UniChem at EBI.