Dataset

Phosalone; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ00347303 contains the MS2 mass spectrum of Phosalone with the InChIkey IOUNQDKNJZEDEP-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H15ClNO4PS2/c1-3-16-19(20,17-4-2)21-8-14-10-6-5-9(13)7-11(10)18-12(14)15/h5-7H,3-4,8H2,1-2H3
SMILES CCOP(=S)(OCC)SCN1C2=C(C=C(C=C2)Cl)OC1=O
InChI Key IOUNQDKNJZEDEP-UHFFFAOYSA-N
Molecular Formula C12H15ClNO4PS2
Exact Mass 366.987 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-EQ00347303
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Maintainer
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MetadataPublished 2024-06-14
Related Molecule
  • 6-chloro-3-(diethoxyphosphinothioylsulfanylmethyl)-1,3-benzoxazol-2-one
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    PD011977 ProbesDrugs
    448B85HT8M FDA SRS
    LSM-25642 LINCS
    4793 PubChem
    11129-09-2 ACToR
    14755168 PubChem: Thomson Pharma
    2310-17-0 ACToR
    1988484 eMolecules
    167248 Brenda
    ZINC000000900715 ZINC
    HMDB0041985 Human Metabolome Database
    MCULE-7104953013 Mcule
    SCHEMBL26843 SureChEMBL
    20208212 NMRShiftDB
    8121 ChEBI
    CHEMBL1528531 ChEMBL
    C11028 KEGG Ligand
    DTXSID1024259 EPA CompTox Dashboard
    J2.146F Nikkaji
    HY-B2029 MedChemExpress
    CB3358140 ChemicalBook
    The data in this table is sourced from UniChem at EBI.