Dataset

Nivalenol; LC-ESI-ITFT; MS2; CE: 30; R=17500; [M+Na]+

This MassBank record with Accession MSBNK-AAFC-AC000519 contains the MS2 mass spectrum of Nivalenol with the InChIkey UKOTXHQERFPCBU-XBXCNEFVSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H20O7/c1-6-3-7-14(4-16,11(20)8(6)17)13(2)10(19)9(18)12(22-7)15(13)5-21-15/h3,7,9-12,16,18-20H,4-5H2,1-2H3/t7-,9-,10-,11-,12-,13-,14-,15+/m1/s1
SMILES CC1=C[C@@H]2[C@]([C@@H](C1=O)O)([C@]3([C@@H]([C@H]([C@H]([C@@]34CO4)O2)O)O)C)CO
InChI Key UKOTXHQERFPCBU-XBXCNEFVSA-N
Molecular Formula C15H20O7
Exact Mass 312.121 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-AC000519
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Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • (1S,2R,3S,7R,9R,10R,11S,12S)-3,10,11-trihydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[8-oxatricyclo[7.2.1.02,7]dodec-5-ene-12,2'-oxirane]-4-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    5284433 PubChem
    60059542 NMRShiftDB
    14874328 PubChem: Thomson Pharma
    23282-20-4 ACToR
    PD044461 ProbesDrugs
    499554 eMolecules
    ZINC000012496319 ZINC
    5WOP02RM1U FDA SRS
    CHEMBL509655 ChEMBL
    DTXSID3021067 EPA CompTox Dashboard
    J54.417E Nikkaji
    The data in this table is sourced from UniChem at EBI.