ACCESSION: MSBNK-EPA-ENTACT_AGILENT000891
RECORD_TITLE: 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-05fr-1900000000-c114ec1841633bee7323
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  44.049476 2.110903 21
  57.057301 14.07819 140
  72.080776 2.251491 22
  78.033826 3.885915 38
  79.041651 21.431846 214
  93.057301 2.935893 29
  100.07569 2.625446 26
  106.02874 20.986435 209
  106.065126 22.094886 220
  107.036565 1.098989 10
  107.072951 10.154388 101
  122.06004 100.000001 999
  122.104979 2.395246 23
  134.06004 23.186933 231
  135.067865 18.233179 182
  146.06004 1.134678 11
  148.07569 10.27878 102
  149.107325 15.478229 154
//