Dataset

Metazachlor-ESA; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU206105 contains the MS2 mass spectrum of Metazachlor-ESA with the InChIkey IPVCSECPEVHQOV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H17N3O4S/c1-11-5-3-6-12(2)14(11)17(10-16-8-4-7-15-16)13(18)9-22(19,20)21/h3-8H,9-10H2,1-2H3,(H,19,20,21)
SMILES Cc1cccc(C)c1N(Cn1cccn1)C(=O)CS(O)(=O)=O
InChI Key IPVCSECPEVHQOV-UHFFFAOYSA-N
Molecular Formula C14H17N3O4S
Exact Mass 323.094 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-AU206105
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Maintainer
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MetadataPublished 2015-12-05
Related Molecule
  • 2-[2,6-dimethyl-N-(pyrazol-1-ylmethyl)anilino]-2-oxoethanesulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    86290102 PubChem
    83482 ChEBI
    DTXSID40891454 EPA CompTox Dashboard
    MTBLC83482 Metabolights
    ZINC000219969278 ZINC
    The data in this table is sourced from UniChem at EBI.