Dataset

Amygdalin; LC-ESI-ITTOF; MS; [M+NH3+H]+

This MassBank record with Accession MSBNK-Univ_Toyama-TY000092 contains the MS mass spectrum of Amygdalin with the InChIkey XUCIJNAGGSZNQT-JHSLDZJXSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C20H27NO11/c21-6-10(9-4-2-1-3-5-9)30-20-18(28)16(26)14(24)12(32-20)8-29-19-17(27)15(25)13(23)11(7-22)31-19/h1-5,10-20,22-28H,7-8H2/t10-,11+,12+,13+,14+,15-,16-,17+,18+,19+,20+/m0/s1
SMILES N#CC(c(c3)cccc3)OC(O1)C(O)C(O)C(O)C(COC(O2)C(O)C(O)C(O)C(CO)2)1
InChI Key XUCIJNAGGSZNQT-JHSLDZJXSA-N
Molecular Formula C20H27NO11
Exact Mass 457.158 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-Univ_Toyama-TY000092
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (2R)-2-phenyl-2-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxyacetonitrile
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:17019 chebi
    CHEMBL461727 chembl
    131406 surechembl
    656516 pubchem
    214UUQ9N0H fdasrs
    PD021638 probes_and_drugs
    AFOYIG CCDC
    185276 brenda
    2397 brenda
    47681 brenda
    7072 brenda
    The data in this table is sourced from UniChem at EBI.