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
    CHEBI:81847 chebi
    CHEMBL1256669 chembl
    55786 surechembl
    36565 pubchem
    5CZK3K1YPB fdasrs
    PD206388 probes_and_drugs
    HMDB0249470 hmdb
    The data in this table is sourced from UniChem at EBI.