Dataset

Isopropalin; LC-ESI-QFT; MS2; CE: 90%; R=17500; [M+H]+

This MassBank record with Accession MSBNK-Eawag-EQ01137806 contains the MS2 mass spectrum of Isopropalin with the InChIkey NEKOXWSIMFDGMA-UHFFFAOYSA-N.

Chemical Information

molecular Image
InChI InChI=1S/C15H23N3O4/c1-5-7-16(8-6-2)15-13(17(19)20)9-12(11(3)4)10-14(15)18(21)22/h9-11H,5-8H2,1-4H3
SMILES CCCN(CCC)C1=C(C=C(C=C1[N+](=O)[O-])C(C)C)[N+](=O)[O-]
InChI Key NEKOXWSIMFDGMA-UHFFFAOYSA-N
Molecular Formula C15H23N3O4
Exact Mass 309.169 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-EQ01137806
Version
Author
Maintainer
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MetadataPublished 2023-04-27
Related Molecule
  • 2,6-dinitro-4-propan-2-yl-N,N-dipropylaniline
    • Field Value
    Measurement Technique liquid chromatography-mass spectrometry
    Measurement Variables
    Data-Source Molecule ID Data-Source
    CHEBI:82189 chebi
    CHEMBL1256728 chembl
    55296 surechembl
    36606 pubchem
    52GZD1I41N fdasrs
    The data in this table is sourced from UniChem at EBI.