Dataset

Cyanidin 3-(2G-glucosylrutinoside); LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303791 contains the MS2 mass spectrum of Cyanidin 3-(2G-glucosylrutinoside) with the InChIkey MSUVUDCULKNUJL-UHFFFAOYSA-O.

Chemical Information

molecular Image
InChI InChI=1S/C33H40O20/c1-10-21(39)24(42)27(45)31(48-10)47-9-20-23(41)26(44)30(53-32-28(46)25(43)22(40)19(8-34)51-32)33(52-20)50-18-7-13-15(37)5-12(35)6-17(13)49-29(18)11-2-3-14(36)16(38)4-11/h2-7,10,19-28,30-34,39-46H,8-9H2,1H3,(H3-,35,36,37,38)/p+1
SMILES CC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(OC3OC(CO)C(O)C(O)C3O)C(O)C2O)C(O)C(O)C1O
InChI Key MSUVUDCULKNUJL-UHFFFAOYSA-O
Molecular Formula [C33H41O20]+
Exact Mass 757.671 g/mol

Data and Resources

Metadata Information

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DOI
License URL https://creativecommons.org/licenses/by-nc-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR303791
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MetadataPublished 2019-03-28
Related Molecule
  • 2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4-dihydroxy-5-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]methoxy]-6-methyloxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    60026940 NMRShiftDB
    56671053 PubChem
    169588 ChEBI
    HMDB0037988 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.