Dataset

Butralin; LC-ESI-QFT; MS2; CE: 120%; R=15000; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ00351107 contains the MS2 mass spectrum of Butralin with the InChIkey SPNQRCTZKIBOAX-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C14H21N3O4/c1-6-9(2)15-13-11(16(18)19)7-10(14(3,4)5)8-12(13)17(20)21/h7-9,15H,6H2,1-5H3
SMILES CCC(C)NC1=C(C=C(C=C1[N+](=O)[O-])C(C)(C)C)[N+](=O)[O-]
InChI Key SPNQRCTZKIBOAX-UHFFFAOYSA-N
Molecular Formula C14H21N3O4
Exact Mass 295.153 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-EQ00351107
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MetadataPublished 2024-06-14
Related Molecule
  • N-butan-2-yl-4-tert-butyl-2,6-dinitroaniline
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    33629-47-9 ACToR
    36565 PubChem
    12676-07-2 ACToR
    SCHEMBL55786 SureChEMBL
    16951215 PubChem: Thomson Pharma
    501276 eMolecules
    CHEMBL1256669 ChEMBL
    C18582 KEGG Ligand
    HMDB0249470 Human Metabolome Database
    81847 ChEBI
    5CZK3K1YPB FDA SRS
    DTXSID3032337 EPA CompTox Dashboard
    CB2496418 ChemicalBook
    The data in this table is sourced from UniChem at EBI.