Dataset

Monocrotophos; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+

This MassBank record with Accession MSBNK-Athens_Univ-AU313302 contains the MS2 mass spectrum of Monocrotophos with the InChIkey KRTSDMXIXPKRQR-AATRIKPKSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C7H14NO5P/c1-6(5-7(9)8-2)13-14(10,11-3)12-4/h5H,1-4H3,(H,8,9)/b6-5+
SMILES C/C(=C\C(=N\C)\O)/OP(=O)(OC)OC
InChI Key KRTSDMXIXPKRQR-AATRIKPKSA-N
Molecular Formula C7H14NO5P
Exact Mass 223.061 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-AU313302
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MetadataPublished 2016-02-22
Related Molecule
  • dimethyl [(E)-4-(methylamino)-4-oxobut-2-en-2-yl] phosphate
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    ZINC000013827879 ZINC
    20209375 NMRShiftDB
    5Q3PE07Z18 FDA SRS
    CHEMBL2272785 ChEMBL
    SCHEMBL27294 SureChEMBL
    5371562 PubChem
    15172201 PubChem: Thomson Pharma
    6923-22-4 ACToR
    17498251 eMolecules
    J3.092I Nikkaji
    ULEJIF CCDC
    DTXSID9034816 EPA CompTox Dashboard
    HMDB0031805 Human Metabolome Database
    38728 ChEBI
    C18663 KEGG Ligand
    The data in this table is sourced from UniChem at EBI.