Dataset

Tris(2-chloroethyl)phosphate; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU246301 contains the MS2 mass spectrum of Tris(2-chloroethyl)phosphate with the InChIkey HQUQLFOMPYWACS-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C6H12Cl3O4P/c7-1-4-11-14(10,12-5-2-8)13-6-3-9/h1-6H2
SMILES ClCCOP(=O)(OCCCl)OCCCl
InChI Key HQUQLFOMPYWACS-UHFFFAOYSA-N
Molecular Formula C6H12Cl3O4P
Exact Mass 283.954 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-AU246301
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Maintainer
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MetadataPublished 2019-04-05
Related Molecule
  • tris(2-chloroethyl) phosphate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEMBL1413786 ChEMBL
    35037 ChEBI
    C14445 KEGG Ligand
    225948 Brenda
    J4.095I Nikkaji
    DTXSID5021411 EPA CompTox Dashboard
    HMDB0259276 Human Metabolome Database
    ZINC000001666648 ZINC
    CB4731557 ChemicalBook
    20097634 NMRShiftDB
    SCHEMBL26896 SureChEMBL
    PD055447 ProbesDrugs
    32IVO568B0 FDA SRS
    29716-44-7 ACToR
    68411-66-5 ACToR
    115-96-8 ACToR
    16121964 PubChem: Thomson Pharma
    8295 PubChem
    479444 eMolecules
    The data in this table is sourced from UniChem at EBI.