Dataset

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

This MassBank record with Accession MSBNK-Athens_Univ-AU207201 contains the MS2 mass spectrum of Propachlor-ESA with the InChIkey BFSZJLBDHMMCAH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C11H15NO4S/c1-9(2)12(10-6-4-3-5-7-10)11(13)8-17(14,15)16/h3-7,9H,8H2,1-2H3,(H,14,15,16)
SMILES CC(C)N(C(=O)CS(O)(=O)=O)C1=CC=CC=C1
InChI Key BFSZJLBDHMMCAH-UHFFFAOYSA-N
Molecular Formula C11H15NO4S
Exact Mass 257.072 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-Athens_Univ-AU207201
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MetadataPublished 2015-12-04
Related Molecule
  • 2-oxo-2-(N-propan-2-ylanilino)ethanesulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    MTBLC83475 Metabolights
    83475 ChEBI
    J391.789D Nikkaji
    ZINC000043215004 ZINC
    DTXSID20891452 EPA CompTox Dashboard
    16212221 PubChem
    The data in this table is sourced from UniChem at EBI.