ACCESSION: MSBNK-EPA-ENTACT_AGILENT000205
RECORD_TITLE: Azacyclotridecan-2-one; ESI-QTOF; MS2; CE: 20; [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 20

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$SPLASH: splash10-0002-8900000000-4067cc41850b05aece21
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  41.038577 2.385855 23
  43.054227 13.368705 133
  44.01309 1.747831 17
  55.017841 2.33333 23
  55.054227 17.402036 173
  57.069877 12.046691 120
  67.054227 1.511631 15
  69.069877 13.040685 130
  71.085527 3.525162 35
  72.04439 1.341961 13
  72.080776 1.387654 13
  79.054227 1.933769 19
  81.069877 3.092291 30
  82.065126 1.015211 10
  83.085527 12.150517 121
  86.06004 2.308317 23
  93.069877 2.003045 20
  95.085527 2.572401 25
  96.080776 1.131134 11
  97.064791 2.379389 23
  97.101177 5.651334 56
  100.07569 3.076592 30
  107.085527 2.085758 20
  110.096426 1.032862 10
  111.080441 1.006571 10
  114.09134 1.338846 13
  121.101177 1.347091 13
  124.112076 1.064731 10
  198.185241 100.000001 999
//