Dataset

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

This MassBank record with Accession MSBNK-RIKEN-PR303168 contains the MS2 mass spectrum of Cyanidine-3-O-sambubioside with the InChIkey ZPPQIOUITZSYAO-AOBOYTTNSA-O.

Chemical Information

molecular Image
InChI InChI=1S/C26H28O15/c27-7-18-20(34)21(35)24(41-25-22(36)19(33)15(32)8-37-25)26(40-18)39-17-6-11-13(30)4-10(28)5-16(11)38-23(17)9-1-2-12(29)14(31)3-9/h1-6,15,18-22,24-27,32-36H,7-8H2,(H3-,28,29,30,31)/p+1/t15-,18-,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=C2)[C@H](O[C@@H]2OC[C@@H](O)[C@H](O)[C@H]2O)[C@@H](O)[C@@H]1O
InChI Key ZPPQIOUITZSYAO-AOBOYTTNSA-O
Molecular Formula [C26H29O15]+
Exact Mass 581.503 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-PR303168
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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-[2-(3,4-dihydroxyphenyl)-5,7-dihydroxychromenylium-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
    42514 Brenda
    40373 Brenda
    MTBLC74811 Metabolights
    J400.939H Nikkaji
    7RKF71MYMB FDA SRS
    15208494 PubChem: Thomson Pharma
    74811 ChEBI
    60065747 NMRShiftDB
    PD161370 ProbesDrugs
    LMPK12010114 LipidMaps
    SCHEMBL4266827 SureChEMBL
    6602304 PubChem
    The data in this table is sourced from UniChem at EBI.