Dataset

3-Acetyldeoxynivalenol; LC-APCI-ITFT; MS2; CE: 20; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000383 contains the MS2 mass spectrum of 3-Acetyldeoxynivalenol with the InChIkey ADFIQZBYNGPCGY-HTJQZXIKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H22O7/c1-8-4-11-16(6-18,13(21)12(8)20)15(3)5-10(23-9(2)19)14(24-11)17(15)7-22-17/h4,10-11,13-14,18,21H,5-7H2,1-3H3/t10-,11-,13-,14-,15-,16-,17+/m1/s1
SMILES CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3(C[C@H]([C@H]([C@@]34CO4)O2)OC(=O)C)C)CO
InChI Key ADFIQZBYNGPCGY-HTJQZXIKSA-N
Molecular Formula C17H22O7
Exact Mass 338.137 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-AC000383
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • [(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] acetate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    DTXSID60891850 EPA CompTox Dashboard
    ZINC000031160108 ZINC
    5458510 PubChem
    15422050 PubChem: Thomson Pharma
    PD041578 ProbesDrugs
    70070417 NMRShiftDB
    499558 eMolecules
    26756405 eMolecules
    CHEMBL468652 ChEMBL
    146195 ChEBI
    HY-N6685 MedChemExpress
    MTBLC146195 Metabolights
    J275.534C Nikkaji
    ZULWEK CCDC
    838JJ2425Y FDA SRS
    The data in this table is sourced from UniChem at EBI.