Dataset

Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside); LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-2H]-

This MassBank record with Accession MSBNK-RIKEN-PR100916 contains the MS2 mass spectrum of Cyanidin-3-O-(2''-O-beta-xylopyranosyl-beta-glucopyranoside) with the InChIkey ZPPQIOUITZSYAO-AOBOYTTNSA-O.

Chemical Information

molecular Image
InChI InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,19+,20-,21+,22-,24-,25+,26-/m1/s1
SMILES C(C5O)(O)COC(C5O)(OC(C4O)C(OC(C4O)CO)Oc(c2)c([o+1]c(c3)c(c(O)cc3O)2)c(c1)ccc(O)c1O)[H]
InChI Key ZPPQIOUITZSYAO-AOBOYTTNSA-O
Molecular Formula [C26H29O15]+
Exact Mass 581.151 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-RIKEN-PR100916
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MetadataPublished 2016-01-19
Related Molecule
  • (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:74811 chebi
    LMPK12010114 lipidmaps
    30912661 surechembl
    4266827 surechembl
    6602304 pubchem
    PD161370 probes_and_drugs
    40373 brenda
    42514 brenda
    7RKF71MYMB fdasrs
    The data in this table is sourced from UniChem at EBI.