ACCESSION: MSBNK-EPA-ENTACT_AGILENT000889
RECORD_TITLE: 4-(N-Methyl-N-nitrosamino)-1-(3-pyridyl)-1-butanone; ESI-QTOF; MS2; CE: 40; [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 40

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$SPLASH: splash10-004i-9500000000-b5a5db516dd687f4d679
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  44.049476 4.117746 41
  51.022927 2.446802 24
  52.030752 5.913633 59
  53.038577 2.523726 25
  55.016498 1.149544 11
  56.049476 3.217623 32
  57.057301 6.267932 62
  72.080776 1.265492 12
  77.038577 2.025907 20
  78.033826 20.807952 207
  79.041651 100.000001 999
  79.074013 2.735569 27
  79.086589 1.262752 12
  80.049476 33.54935 335
  93.057301 4.993561 49
  100.07569 1.909048 19
  106.02874 5.260327 52
  106.065126 33.041683 330
  107.060375 1.922201 19
  107.072951 2.706467 27
  116.049476 1.043544 10
  117.057301 1.325062 13
  118.065126 1.314439 13
  121.076025 1.281771 12
  122.06004 29.507822 294
  133.076025 1.166599 11
  134.06004 24.507062 244
  134.092403 1.335555 13
  149.107325 8.757702 87
//