Dataset

Oryzalin; LC-ESI-QQ; MS2; CE:10 V; [M-H]-

This MassBank record with Accession MSBNK-Waters-WA000037 contains the MS2 mass spectrum of Oryzalin with the InChIkey UNAHYJYOSSSJHH-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C12H18N4O6S/c1-3-5-14(6-4-2)12-10(15(17)18)7-9(23(13,21)22)8-11(12)16(19)20/h7-8H,3-6H2,1-2H3,(H2,13,21,22)
SMILES CCCN(CCC)c(c(N(=O)=O)1)c(N(=O)=O)cc(c1)S(N)(=O)=O
InChI Key UNAHYJYOSSSJHH-UHFFFAOYSA-N
Molecular Formula C12H18N4O6S
Exact Mass 346.095 g/mol

Data and Resources

Metadata Information

Field Value
DOI
License URL https://creativecommons.org/licenses/by-nc/4.0
Source https://massbank.eu/MassBank/RecordDisplay?id=MSBNK-Waters-WA000037
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MetadataPublished 2016-01-19
Related Molecule
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    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    77349 Brenda
    ZINC000005733096 ZINC
    SCHEMBL55377 SureChEMBL
    29393 PubChem
    PD167222 ProbesDrugs
    14802679 PubChem: Thomson Pharma
    19044-88-3 ACToR
    73163 ChEBI
    662E385DWH FDA SRS
    500947 eMolecules
    CHEMBL295960 ChEMBL
    C18877 KEGG Ligand
    DTXSID8024238 EPA CompTox Dashboard
    MUGDEZ CCDC
    81743 BindingDB
    CB3316472 ChemicalBook
    The data in this table is sourced from UniChem at EBI.