ACCESSION: MSBNK-EPA-ENTACT_AGILENT000890
RECORD_TITLE: 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone; ESI-QTOF; MS2; CE: 10; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone
CH$NAME: DTXSID3020881
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₀H₁₃N₃O₂
CH$EXACT_MASS: 207.1007766815
CH$SMILES: CN(CCCC(=O)C1C=NC=CC=1)N=O
CH$IUPAC: InChI=1S/C10H13N3O2/c1-13(12-15)7-3-5-10(14)9-4-2-6-11-8-9/h2,4,6,8H,3,5,7H2,1H3
CH$LINK: CAS 64091-91-4
CH$LINK: INCHIKEY FLAQQSHRLBFIEZ-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:47289

AC$INSTRUMENT: N/A
AC$INSTRUMENT_TYPE: ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10

MS$FOCUSED_ION: PRECURSOR_M/Z 208.1080531332
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-0900000000-27dcda3d92d9d5bfc2cd
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.057301 6.211258 62
  72.080776 1.1247 11
  79.041651 1.588034 15
  100.07569 1.06418 10
  106.02874 3.471437 34
  106.065126 6.125827 61
  122.06004 100.000003 999
  122.104979 3.038904 30
  134.06004 2.520969 25
  135.067865 5.672037 56
  148.07569 15.487384 154
  149.107325 3.965377 39
  150.11515 2.043273 20
  177.102239 2.07326 20
  208.108053 4.820015 48
//