Dataset

Cyanidin-3-O-rutinoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR305959 contains the MS2 mass spectrum of Cyanidin-3-O-rutinoside with the InChIkey USNPULRDBDVJAO-UHFFFAOYSA-O.

Chemical Information

molecular Image
InChI InChI=1S/C27H30O15/c1-9-19(32)21(34)23(36)26(39-9)38-8-18-20(33)22(35)24(37)27(42-18)41-17-7-12-14(30)5-11(28)6-16(12)40-25(17)10-2-3-13(29)15(31)4-10/h2-7,9,18-24,26-27,32-37H,8H2,1H3,(H3-,28,29,30,31)/p+1
SMILES CC1OC(OCC2OC(OC3=C([O+]=C4C=C(O)C=C(O)C4=C3)C3=CC(O)=C(O)C=C3)C(O)C(O)C2O)C(O)C(O)C1O
InChI Key USNPULRDBDVJAO-UHFFFAOYSA-O
Molecular Formula [C27H31O15]+
Exact Mass 595.530 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-RIKEN-PR305959
Version
Author
Maintainer
Language
MetadataPublished 2019-03-28
Related Molecule
  • 2-[[6-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-3-yl]oxy-3,4,5-trihydroxyoxan-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
    PD039732 ProbesDrugs
    60081928 NMRShiftDB
    4481459 PubChem
    The data in this table is sourced from UniChem at EBI.