Dataset

Acetochlor; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU322103 contains the MS2 mass spectrum of Acetochlor with the InChIkey VTNQPKFIQCLBDU-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H20ClNO2/c1-4-12-8-6-7-11(3)14(12)16(10-18-5-2)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
SMILES CCOCN(C(=O)CCl)C1=C(CC)C=CC=C1C
InChI Key VTNQPKFIQCLBDU-UHFFFAOYSA-N
Molecular Formula C14H20ClNO2
Exact Mass 269.118 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-AU322103
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MetadataPublished 2015-12-09
Related Molecule
  • 2-chloro-N-(ethoxymethyl)-N-(2-ethyl-6-methylphenyl)acetamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    C10925 KEGG Ligand
    2394 ChEBI
    CHEMBL1517425 ChEMBL
    HMDB0247910 Human Metabolome Database
    J19.716E Nikkaji
    ZINC000001532058 ZINC
    DTXSID8023848 EPA CompTox Dashboard
    CIJVIC CCDC
    CB3745980 ChemicalBook
    27515488 eMolecules
    498480 eMolecules
    1988 PubChem
    PD080495 ProbesDrugs
    8L08WMO94K FDA SRS
    14774946 PubChem: Thomson Pharma
    123113-74-6 ACToR
    34256-82-1 ACToR
    SCHEMBL21390 SureChEMBL
    118985 Brenda
    2394 Rhea
    144962 Brenda
    The data in this table is sourced from UniChem at EBI.