Dataset

Isoxaflutole; LC-ESI-QQ; MS2; CE:10 V; [M+H]+

This MassBank record with Accession MSBNK-Waters-WA000015 contains the MS2 mass spectrum of Isoxaflutole with the InChIkey OYIKARCXOQLFHF-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H12F3NO4S/c1-24(21,22)12-6-9(15(16,17)18)4-5-10(12)13(20)11-7-19-23-14(11)8-2-3-8/h4-8H,2-3H2,1H3
SMILES FC(F)(F)c(c3)cc(S(C)(=O)=O)c(c3)C(=O)c(c2)c(on2)C(C1)C1
InChI Key OYIKARCXOQLFHF-UHFFFAOYSA-N
Molecular Formula C15H12F3NO4S
Exact Mass 359.044 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000015
Version
Author
Maintainer
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MetadataPublished 2016-01-19
Related Molecule
  • (5-cyclopropyl-1,2-oxazol-4-yl)-[2-methylsulfonyl-4-(trifluoromethyl)phenyl]methanone
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CB0382227 ChemicalBook
    DB12938 DrugBank
    ZINC000002384341 ZINC
    0T9R0O0EYT FDA SRS
    PD058351 ProbesDrugs
    219882 Brenda
    141112-29-0 ACToR
    SCHEMBL66989 SureChEMBL
    14754670 PubChem: Thomson Pharma
    511364 eMolecules
    CHEMBL1887147 ChEMBL
    141213 ChEBI
    84098 PubChem
    DTXSID5034723 EPA CompTox Dashboard
    J794.343A Nikkaji
    HMDB0253710 Human Metabolome Database
    KETGID CCDC
    ISOXAFLUTOLE rxnorm
    MERLIN clinicaltrials
    BALANCE clinicaltrials
    The data in this table is sourced from UniChem at EBI.