Dataset

Alachlor; LC-ESI-QFT; MS2; CE: 60%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ00027404 contains the MS2 mass spectrum of Alachlor with the InChIkey XCSGPAVHZFQHGE-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H20ClNO2/c1-4-11-7-6-8-12(5-2)14(11)16(10-18-3)13(17)9-15/h6-8H,4-5,9-10H2,1-3H3
SMILES CCC1=CC=CC(CC)=C1N(COC)C(=O)CCl
InChI Key XCSGPAVHZFQHGE-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-Eawag-EQ00027404
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Maintainer
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MetadataPublished 2024-06-14
Related Molecule
  • 2-chloro-N-(2,6-diethylphenyl)-N-(methoxymethyl)acetamide
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1414154 ChEMBL
    2533 ChEBI
    C10928 KEGG Ligand
    BEZVUX CCDC
    5123 Brenda
    DTXSID1022265 EPA CompTox Dashboard
    J3.136D Nikkaji
    CB2437008 ChemicalBook
    2078 PubChem
    PD015510 ProbesDrugs
    24S2S61PXL FDA SRS
    14848357 PubChem: Thomson Pharma
    15972-60-8 ACToR
    SCHEMBL15501 SureChEMBL
    LSM-19972 LINCS
    505744 eMolecules
    26756735 eMolecules
    2533 Rhea
    HMDB0031766 Human Metabolome Database
    ZINC000000900557 ZINC
    MCULE-6800928097 Mcule
    20208232 NMRShiftDB
    The data in this table is sourced from UniChem at EBI.