Dataset

NX2 toxin; LC-APCI-ITFT; MS2; CE: 30; R=17500; [M+H]+

This MassBank record with Accession MSBNK-AAFC-AC000394 contains the MS2 mass spectrum of NX2 toxin with the InChIkey NKCFJIIVGLENIK-NOCMYWHHSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C17H24O6/c1-9-4-12(20)16(7-18)13(5-9)23-14-11(22-10(2)19)6-15(16,3)17(14)8-21-17/h5,11-14,18,20H,4,6-8H2,1-3H3/t11-,12-,13-,14-,15-,16+,17+/m1/s1
SMILES CC1=C[C@@H]2[C@]([C@@]3(C)C[C@@H](OC(C)=O)[C@@H](O2)[C@@]34CO4)(CO)[C@H](O)C1
InChI Key NKCFJIIVGLENIK-NOCMYWHHSA-N
Molecular Formula C17H24O6
Exact Mass 324.157 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-AC000394
Version
Author
Maintainer
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MetadataPublished 2017-07-07
Related Molecule
  • [(1R,2R,3R,7R,9R,10R,12S)-3-hydroxy-2-(hydroxymethyl)-1,5-dimethylspiro[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
    J3.353.832D Nikkaji
    101882585 PubChem
    DTXSID40894046 EPA CompTox Dashboard
    The data in this table is sourced from UniChem at EBI.