Dataset

4.4-DDE; GC-APCI-QTOF; MS2; CE: 30 eV; R=35000; [M]+

This MassBank record with Accession MSBNK-Athens_Univ-AU590119 contains the MS2 mass spectrum of 4.4-DDE with the InChIkey UCNVFOCBFJOQAL-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H8Cl4/c15-11-5-1-9(2-6-11)13(14(17)18)10-3-7-12(16)8-4-10/h1-8H
SMILES ClC(Cl)=C(C1=CC=C(Cl)C=C1)C1=CC=C(Cl)C=C1
InChI Key UCNVFOCBFJOQAL-UHFFFAOYSA-N
Molecular Formula C14H8Cl4
Exact Mass 315.938 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-Athens_Univ-AU590119
Version
Author
Maintainer
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MetadataPublished 2019-11-21
Related Molecule
  • 1-chloro-4-[2,2-dichloro-1-(4-chlorophenyl)ethenyl]benzene
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL363207 ChEMBL
    C04596 KEGG Ligand
    16598 ChEBI
    J2.817G Nikkaji
    HMDB0304759 Human Metabolome Database
    DCLPEY CCDC
    50410512 BindingDB
    HY-B1986 MedChemExpress
    6WS PDBe
    DTXSID9020374 EPA CompTox Dashboard
    J1.358.644F Nikkaji
    ZINC000001530006 ZINC
    CB9776968 ChemicalBook
    3035 PubChem
    PD015509 ProbesDrugs
    80004469 NMRShiftDB
    4M7FS82U08 FDA SRS
    14919244 PubChem: Thomson Pharma
    12002-54-9 ACToR
    72-55-9 ACToR
    68679-99-2 ACToR
    SCHEMBL177472 SureChEMBL
    479705 eMolecules
    16598 Rhea
    45003 Brenda
    157564 Brenda
    MTBLC16598 Metabolights
    The data in this table is sourced from UniChem at EBI.