Dataset

Isoxaben; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU259901 contains the MS2 mass spectrum of Isoxaben with the InChIkey PMHURSZHKKJGBM-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C18H24N2O4/c1-6-18(3,7-2)14-11-15(24-20-14)19-17(21)16-12(22-4)9-8-10-13(16)23-5/h8-11H,6-7H2,1-5H3,(H,19,21)
SMILES CCC(C)(CC)C1=NOC(NC(=O)C2=C(OC)C=CC=C2OC)=C1
InChI Key PMHURSZHKKJGBM-UHFFFAOYSA-N
Molecular Formula C18H24N2O4
Exact Mass 332.174 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Athens_Univ-AU259901
Version
Author
Maintainer
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MetadataPublished 2019-05-29
Related Molecule
  • 2,6-dimethoxy-N-[3-(3-methylpentan-3-yl)-1,2-oxazol-5-yl]benzamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    J20.623G Nikkaji
    HMDB0253709 Human Metabolome Database
    ZINC000002004090 ZINC
    DTXSID8024159 EPA CompTox Dashboard
    C18504 KEGG Ligand
    20209142 NMRShiftDB
    SCHEMBL54432 SureChEMBL
    127322 Brenda
    73672 PubChem
    16050041 PubChem: Thomson Pharma
    CHEMBL2142789 ChEMBL
    101V41EEA4 FDA SRS
    82558-50-7 ACToR
    isoxaben Atlas
    63956 ChEBI
    500869 eMolecules
    The data in this table is sourced from UniChem at EBI.