Dataset

Peltatoside; LC-ESI-QTOF; MS2; CE:Ramp 5-60 V; [M-H]-

This MassBank record with Accession MSBNK-RIKEN-PR100674 contains the MS2 mass spectrum of Peltatoside with the InChIkey YNMFDPCLPIMRFD-KSPKLRDJSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C26H28O16/c27-9-4-12(30)16-14(5-9)40-23(8-1-2-10(28)11(29)3-8)24(19(16)34)42-26-22(37)20(35)18(33)15(41-26)7-39-25-21(36)17(32)13(31)6-38-25/h1-5,13,15,17-18,20-22,25-33,35-37H,6-7H2/t13-,15+,17-,18+,20-,21+,22+,25-,26-/m0/s1
SMILES c(c5)(O)cc(c(c52)C(C(OC(O3)C(C(C(C3COC(C(O)4)OCC(O)C4O)O)O)O)=C(O2)c(c1)ccc(O)c1O)=O)O
InChI Key YNMFDPCLPIMRFD-KSPKLRDJSA-N
Molecular Formula C26H28O16
Exact Mass 596.138 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-sa/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-RIKEN-PR100674
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MetadataPublished 2016-01-19
Related Molecule
  • 2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2S,3R,4S,5S)-3,4,5-trihydroxyoxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    5484066 PubChem
    30512466 eMolecules
    23284-18-6 ACToR
    SCHEMBL3635414 SureChEMBL
    LMPK12112089 LipidMaps
    60030577 NMRShiftDB
    J961.046D Nikkaji
    496919 BindingDB
    CB1751163 ChemicalBook
    ZINC000150350774 ZINC
    98210 Brenda
    The data in this table is sourced from UniChem at EBI.