Dataset

Rutine; LC-ESI-QTOF; MS2; CE 10 ev; [M-H]-

This MassBank record with Accession MSBNK-Washington_State_Univ-BML00133 contains the MS2 mass spectrum of Rutine with the InChIkey IKGXIBQEEMLURG-NVPNHPEKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C27H30O16/c1-8-17(32)20(35)22(37)26(40-8)39-7-15-18(33)21(36)23(38)27(42-15)43-25-19(34)16-13(31)5-10(28)6-14(16)41-24(25)9-2-3-11(29)12(30)4-9/h2-6,8,15,17-18,20-23,26-33,35-38H,7H2,1H3/t8-,15+,17-,18+,20+,21-,22+,23+,26+,27-/m0/s1
SMILES C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)OC[C@@H]2[C@H]([C@@H]([C@H]([C@@H](O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)O
InChI Key IKGXIBQEEMLURG-NVPNHPEKSA-N
Molecular Formula C27H30O16
Exact Mass 610.153 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Washington_State_Univ-BML00133
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Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-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
    DB01698 drugbank
    CHEBI:28527 chebi
    LMPK12112098 lipidmaps
    RUT rcsb_pdb
    CHEMBL226335 chembl
    23243 surechembl
    29362191 surechembl
    29393419 surechembl
    5280805 pubchem
    5G06TVY3R7 fdasrs
    RUT pdbe
    PD002873 probes_and_drugs
    KESFOD CCDC
    151059 brenda
    212013 brenda
    227855 brenda
    227856 brenda
    259908 brenda
    98214 brenda
    HMDB0003249 hmdb
    DTXSID3022326 comptox
    NCT01705652 clinicaltrials
    NCT01847521 clinicaltrials
    NCT03437902 clinicaltrials
    NCT04670432 clinicaltrials
    Molport-001-740-246 molport
    3535 drugcentral
    50217942 bindingdb
    The data in this table is sourced from UniChem at EBI.