Dataset

3,15-Diacetyldeoxynivalenol; LC-ESI-ITFT; MS2; CE: 35; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000118 contains the MS2 mass spectrum of 3,15-Diacetyldeoxynivalenol with the InChIkey RANGFOQREJPKIH-QZQWDYNDSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C19H24O8/c1-9-5-13-18(7-24-10(2)20,15(23)14(9)22)17(4)6-12(26-11(3)21)16(27-13)19(17)8-25-19/h5,12-13,15-16,23H,6-8H2,1-4H3/t12-,13-,15?,16-,17-,18-,19+/m1/s1
SMILES CC1=C[C@@H]2[C@](C(C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)COC(=O)C
InChI Key RANGFOQREJPKIH-QZQWDYNDSA-N
Molecular Formula C19H24O8
Exact Mass 380.147 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-AC000118
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • [(1R,2R,7R,9R,10R,12S)-10-acetyloxy-3-hydroxy-1,5-dimethyl-4-oxospiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-2-yl]methyl acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID30891807 EPA CompTox Dashboard
    21120844 PubChem
    The data in this table is sourced from UniChem at EBI.