ACCESSION: MSBNK-EPA-ENTACT_AGILENT002197
RECORD_TITLE: Elzasonan; ESI-QTOF; MS2; CE: 40; [M+H]+
DATE: 2023.09.19
AUTHORS: EPA CCTE and Agilent Technologies
LICENSE: CC BY

CH$NAME: Elzasonan
CH$NAME: DTXSID7047277
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₂H₂₃Cl₂N₃OS
CH$EXACT_MASS: 447.0938885282
CH$SMILES: CN1CCN(CC1)C1=CC=CC=C1/C=C1/SCCN(C/1=O)C1=CC(Cl)=C(Cl)C=C1
CH$IUPAC: InChI=1S/C22H23Cl2N3OS/c1-25-8-10-26(11-9-25)20-5-3-2-4-16(20)14-21-22(28)27(12-13-29-21)17-6-7-18(23)19(24)15-17/h2-7,14-15H,8-13H2,1H3/b21-14+
CH$LINK: CAS 361343-19-3
CH$LINK: INCHIKEY LHYMPSWMHXUWSK-KGENOOAVSA-N
CH$LINK: PUBCHEM CID:6914152

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$FOCUSED_ION: PRECURSOR_M/Z 448.1011649799
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE Agilent ChemVista Version 1.0

PK$SPLASH: splash10-00di-3910000000-1b91a9f1359d7d69451a
PK$NUM_PEAK: 108
PK$PEAK: m/z int. rel.int.
  42.033826 12.923725 129
  44.049476 4.636271 46
  56.049476 3.246982 32
  57.057301 2.76865 27
  58.065126 37.79768 377
  61.010647 4.967308 49
  70.065126 64.833557 647
  70.097488 1.377719 13
  71.072951 1.777997 17
  72.080776 39.67639 396
  82.065126 28.413265 283
  89.005562 1.205411 12
  91.054227 1.151598 11
  93.057301 2.18875 21
  97.076025 6.760544 67
  98.08385 17.572483 175
  106.065126 3.502984 34
  115.054227 1.45137 14
  117.069877 2.213475 22
  118.065126 4.763068 47
  120.080776 1.786806 17
  128.049476 1.39288 13
  129.069877 2.209272 22
  130.065126 17.16008 171
  131.072951 5.572053 55
  132.080776 6.763006 67
  142.065126 5.249418 52
  143.072951 6.789208 67
  144.080776 89.193831 891
  144.125715 1.756579 17
  145.076025 2.366798 23
  145.088601 15.283426 152
  146.096426 9.378339 93
  153.033978 4.792016 47
  154.065126 1.10092 10
  155.072951 1.038428 10
  156.04439 1.936933 19
  156.080776 31.801342 317
  157.088601 3.653521 36
  158.06004 5.761573 57
  158.096426 12.228122 122
  159.091675 11.000316 109
  160.021546 3.215266 32
  160.07569 2.761865 27
  160.0995 4.626998 46
  162.037196 3.379859 33
  167.072951 2.595644 25
  168.080776 13.70054 136
  169.079396 1.728713 17
  170.06004 5.866242 58
  170.096426 10.24792 102
  171.091675 19.631049 196
  172.07569 2.978845 29
  172.0995 8.315982 83
  173.107325 32.351237 323
  173.986694 2.405333 24
  174.037196 5.836295 58
  174.11515 99.999997 999
  174.160089 1.698974 16
  176.052846 9.123817 91
  183.091675 3.119026 31
  184.07569 5.942564 59
  184.0995 11.73041 117
  185.107325 18.069233 180
  186.09134 1.170448 11
  186.11515 2.723561 27
  186.995006 1.503115 15
  187.122975 16.484237 164
  188.002831 4.168466 41
  188.052846 3.204266 32
  188.1308 3.286647 32
  190.068497 4.537914 45
  196.07569 1.544019 15
  198.09134 1.107408 11
  198.11515 10.483377 104
  199.086589 8.289833 82
  199.122975 46.249918 462
  200.052846 1.400722 13
  200.1308 1.693506 16
  202.031057 5.576424 55
  202.068497 1.149159 11
  204.047761 42.669171 426
  211.122975 1.212069 12
  212.094902 1.16068 11
  213.102239 14.707179 146
  215.997746 3.264717 32
  216.047761 1.600732 15
  227.11789 4.46317 44
  228.125715 10.82501 108
  230.063411 1.50256 15
  231.095046 1.216305 12
  231.974415 17.553705 175
  245.990065 3.531634 35
  247.969816 1.068205 10
  257.988722 1.618742 16
  260.975812 1.080628 10
  285.000964 3.725907 37
  285.985467 1.773674 17
  300.996366 1.131091 11
  329.018625 1.106177 11
  347.017101 3.98991 39
  348.001117 6.201564 61
  389.027666 1.028602 10
  391.043316 10.095822 100
  403.043316 5.719214 57
  418.054215 5.277548 52
  433.07769 8.658038 86
  448.101165 1.53181 15
//