Dataset

Pt 3-Glc, (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Petunidin-3-O-beta-glucopyranoside, Petunidin 3-glucoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT112180 contains the MS2 mass spectrum of Pt 3-Glc, (2S,3R,4S,5S,6R)-2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Petunidin-3-O-beta-glucopyranoside, Petunidin 3-glucoside with the InChIkey CCQDWIRWKWIUKK-UHFFFAOYSA-O.

Chemical Information

molecular Image
InChI InChI=1S/C22H22O12/c1-31-14-3-8(2-12(26)17(14)27)21-15(6-10-11(25)4-9(24)5-13(10)32-21)33-22-20(30)19(29)18(28)16(7-23)34-22/h2-6,16,18-20,22-23,28-30H,7H2,1H3,(H3-,24,25,26,27)/p+1
SMILES COC1=CC(=CC(=C1O)O)C2=C(C=C3C(=CC(=CC3=[O+]2)O)O)OC4C(C(C(C(O4)CO)O)O)O
InChI Key CCQDWIRWKWIUKK-UHFFFAOYSA-O
Molecular Formula [C22H23O12]+
Exact Mass 479.414 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PT112180
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MetadataPublished 2008-07-28
Related Molecule
  • 2-[2-(3,4-dihydroxy-5-methoxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    192951 ChEBI
    PD053109 ProbesDrugs
    70129808 NMRShiftDB
    14311149 PubChem
    HMDB0038093 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.