Dataset

Metolachlor ESA; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M-H]-

This MassBank record with Accession MSBNK-Eawag-EA050262 contains the MS2 mass spectrum of Metolachlor ESA with the InChIkey CIGKZVUEZXGYSV-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H23NO5S/c1-5-13-8-6-7-11(2)15(13)16(12(3)9-21-4)14(17)10-22(18,19)20/h6-8,12H,5,9-10H2,1-4H3,(H,18,19,20)
SMILES O=S(O)(CC(N(C(C)COC)C1=C(CC)C=CC=C1C)=O)=O
InChI Key CIGKZVUEZXGYSV-UHFFFAOYSA-N
Molecular Formula C15H23NO5S
Exact Mass 329.130 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-Eawag-EA050262
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MetadataPublished 2014-01-14
Related Molecule
  • 2-[2-ethyl-N-(1-methoxypropan-2-yl)-6-methylanilino]-2-oxoethanesulfonic acid
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    6426849 PubChem
    DTXSID1037567 EPA CompTox Dashboard
    25I8391P98 FDA SRS
    83679 ChEBI
    J712.443K Nikkaji
    The data in this table is sourced from UniChem at EBI.