Dataset

Monardin, (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Pelargonidin 3,5-di-beta-D-glucoside, Pelargonin chloride , 3,5-Bis(glucosyloxy)-4',7-dihydroxyflavylium; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN_ReSpect-PT204080 contains the MS2 mass spectrum of Monardin, (2S,3R,4S,5S,6R)-2-[7-hydroxy-2-(4-hydroxyphenyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxychromenylium-3-yl]oxy-6-(hydroxymethyl)oxane-3,4,5-triol, Pelargonidin 3,5-di-beta-D-glucoside, Pelargonin chloride , 3,5-Bis(glucosyloxy)-4',7-dihydroxyflavylium 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 C1=CC(=CC=C1C2=C(C=C3C(=CC(=CC3=[O+]2)O)OC4C(C(C(C(O4)CO)O)O)O)OC5C(C(C(C(O5)CO)O)O)O)O
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/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN_ReSpect-PT204080
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MetadataPublished 2008-07-28
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.