ACCESSION: MSBNK-EPA-ENTACT_AGILENT000626
RECORD_TITLE: 1,3-Dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.05.02
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: 1,3-Dichloro-6,7,8,9,10,12-hexahydroazepino[2,1-b]quinazoline
CH$NAME: DTXSID9047259
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₁₄Cl₂N₂
CH$EXACT_MASS: 268.0534038814
CH$SMILES: ClC1C=C(Cl)C2CN3CCCCCC3=NC=2C=1
CH$IUPAC: InChI=1S/C13H14Cl2N2/c14-9-6-11(15)10-8-17-5-3-1-2-4-13(17)16-12(10)7-9/h6-7H,1-5,8H2
CH$LINK: CAS 149028-28-4
CH$LINK: INCHIKEY WTPSHLVHJOJDIF-UHFFFAOYSA-N
CH$LINK: PUBCHEM CID:18992283

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$FOCUSED_ION: PRECURSOR_M/Z 269.0606803331
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-0301-9380000000-666e9cb0ea725b61e9b9
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  41.038577 26.094712 260
  42.033826 16.616689 166
  43.054227 1.553492 15
  53.038577 1.584557 15
  54.033826 11.690374 116
  55.054227 58.118436 580
  56.049476 1.514691 15
  67.054227 2.40544 24
  68.049476 5.990532 59
  69.069877 84.186159 841
  77.038577 4.10404 40
  79.054227 22.850014 228
  80.049476 1.754231 17
  81.057301 9.105459 90
  94.065126 2.696144 26
  96.080776 97.240716 971
  110.999604 2.056157 20
  146.976282 1.998969 19
  151.018328 2.800156 27
  165.021402 1.015156 10
  165.033978 1.305675 13
  171.971531 5.257836 52
  172.979356 3.906391 39
  173.987181 100.000004 999
  174.033826 2.484012 24
  178.031057 1.534263 15
  179.038882 4.660811 46
  183.971531 1.195217 11
  185.987181 2.332758 23
  197.987181 6.157294 61
  198.98243 1.437297 14
  200.002831 2.582883 25
  202.041803 1.278908 12
  209.987181 1.633311 16
  210.995006 1.020288 10
  211.990255 4.791894 47
  212.99808 49.589687 495
  214.005905 60.148271 600
  215.01373 6.444606 64
  216.057453 1.068392 10
  224.99808 2.485883 24
  227.01373 66.276753 662
  228.034131 2.020207 20
  239.01373 9.57311 95
  240.021555 3.318341 33
  241.02938 2.145455 21
  252.034131 1.331806 13
  253.02938 3.171994 31
  254.037205 1.059866 10
  269.06068 99.674988 995
//