Dataset

Pelargonidin-3,5-di-beta-D-glucoside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR310528 contains the MS2 mass spectrum of Pelargonidin-3,5-di-beta-D-glucoside with the InChIkey SLCKJKWFULXZBD-UHFFFAOYSA-O.

Chemical Information

molecular Image
InChI InChI=1S/C27H30O15/c28-8-17-19(32)21(34)23(36)26(41-17)39-15-6-12(31)5-14-13(15)7-16(25(38-14)10-1-3-11(30)4-2-10)40-27-24(37)22(35)20(33)18(9-29)42-27/h1-7,17-24,26-29,32-37H,8-9H2,(H-,30,31)/p+1
SMILES OCC1OC(OC2=CC(O)=CC3=C2C=C(OC2OC(CO)C(O)C(O)C2O)C(=[O+]3)C2=CC=C(O)C=C2)C(O)C(O)C1O
InChI Key SLCKJKWFULXZBD-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-PR310528
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MetadataPublished 2019-03-28
Related Molecule
  • 2-[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-5-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
    60073413 NMRShiftDB
    17334-58-6 ACToR
    4999763 PubChem
    HMDB0302904 Human Metabolome Database
    The data in this table is sourced from UniChem at EBI.