Dataset

Deoxynivalenol 3-glucuronide; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M-H]-

This MassBank record with Accession MSBNK-AAFC-AC000885 contains the MS2 mass spectrum of Deoxynivalenol 3-glucuronide with the InChIkey GRFAWUZMBBQEMX-IJNZYEPRSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C21H28O12/c1-7-3-9-20(5-22,15(27)10(7)23)19(2)4-8(16(32-9)21(19)6-30-21)31-18-13(26)11(24)12(25)14(33-18)17(28)29/h3,8-9,11-16,18,22,24-27H,4-6H2,1-2H3,(H,28,29)/t8-,9-,11+,12+,13-,14+,15-,16-,18-,19-,20-,21+/m1/s1
SMILES CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)C(=O)O)O)O)O)C)CO
InChI Key GRFAWUZMBBQEMX-IJNZYEPRSA-N
Molecular Formula C21H28O12
Exact Mass 472.158 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-AAFC-AC000885
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MetadataPublished 2017-07-07
Related Molecule
  • (2S,3S,4S,5R,6R)-3,4,5-trihydroxy-6-[(1R,2R,3S,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-10-yl]oxyoxane-2-carboxylic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:235439 chebi
    29819536 surechembl
    102202100 pubchem
    I0I7J8KVP2 fdasrs
    Molport-053-120-665 molport
    The data in this table is sourced from UniChem at EBI.