Dataset

Delphinidin-3-O-sambubioside; LC-ESI-QTOF; MS2

This MassBank record with Accession MSBNK-RIKEN-PR303097 contains the MS2 mass spectrum of Delphinidin-3-O-sambubioside with the InChIkey TWYYVOVDSNRIJM-AFAGGVQESA-O.

Chemical Information

molecular Image
InChI InChI=1S/C26H28O16/c27-6-17-20(35)21(36)24(42-25-22(37)19(34)14(32)7-38-25)26(41-17)40-16-5-10-11(29)3-9(28)4-15(10)39-23(16)8-1-12(30)18(33)13(31)2-8/h1-5,14,17,19-22,24-27,32,34-37H,6-7H2,(H4-,28,29,30,31,33)/p+1/t14-,17-,19+,20-,21+,22-,24-,25+,26-/m1/s1
SMILES OC[C@H]1O[C@@H](OC2=C([O+]=C3C=C(O)C=C(O)C3=C2)C2=CC(O)=C(O)C(O)=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChI Key TWYYVOVDSNRIJM-AFAGGVQESA-O
Molecular Formula [C26H29O16]+
Exact Mass 597.502 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-PR303097
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Maintainer
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MetadataPublished 2019-03-28
Related Molecule
  • (2S,3R,4S,5R)-2-[(2S,3R,4S,5S,6R)-2-[5,7-dihydroxy-2-(3,4,5-trihydroxyphenyl)chromenylium-3-yl]oxy-4,5-dihydroxy-6-(hydroxymethyl)oxan-3-yl]oxyoxane-3,4,5-triol
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD161372 ProbesDrugs
    15193182 PubChem: Thomson Pharma
    60114742 NMRShiftDB
    LMPK12010279 LipidMaps
    10196837 PubChem
    74810 ChEBI
    40372 Brenda
    173358 Brenda
    J751.140J Nikkaji
    173359 Brenda
    MTBLC74810 Metabolights
    The data in this table is sourced from UniChem at EBI.