ACCESSION: MSBNK-EPA-ENTACT_AGILENT000207
RECORD_TITLE: Azacyclotridecan-2-one; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Azacyclotridecan-2-one
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₂H₂₃NO
CH$EXACT_MASS: 197.1779643634
CH$SMILES: O=C1CCCCCCCCCCCN1
CH$IUPAC: InChI=1S/C12H23NO/c14-12-10-8-6-4-2-1-3-5-7-9-11-13-12/h1-11H2,(H,13,14)
CH$LINK: CAS 947-04-6
CH$LINK: INCHIKEY JHWNWJKBPDFINM-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:13690

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$FOCUSED_ION: PRECURSOR_M/Z 198.1852408151
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-052f-9000000000-f506f13f26d1c8b5015d
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  29.038577 1.702089 17
  39.022927 4.267509 42
  41.038577 64.570055 645
  42.033826 1.477218 14
  43.017841 2.108757 21
  43.054227 64.96276 648
  44.01309 32.854403 328
  44.049476 1.092979 10
  53.038577 2.827333 28
  54.033826 1.370744 13
  55.017841 10.104345 100
  55.054227 100.000005 999
  55.099165 1.445853 14
  57.033491 1.365559 13
  57.069877 20.186853 201
  58.065126 1.366059 13
  67.054227 8.00853 80
  69.069877 17.876794 178
  70.065126 1.206623 12
  72.04439 2.724946 27
  72.080776 1.182053 11
  77.038577 4.160101 41
  79.054227 6.719803 67
  80.049476 1.02918 10
  81.069877 2.659613 26
  82.065126 3.253904 32
  83.085527 1.39033 13
  86.06004 1.163392 11
  86.096426 1.022485 10
  91.054227 3.223213 32
  93.069877 1.560034 15
  95.085527 1.045532 10
//