ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003866
RECORD_TITLE: CHLOROTHEN; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: SASAKI S, TOYOHASHI UNIV. OF TECH.
LICENSE: CC BY-NC-SA

CH$NAME: CHLOROTHEN
CH$NAME: N-((5-CHLORO-2-THIENYL)METHYL)-N',N'-DIMETHYL-N-(2-PYRIDYL)-1,2-ETHANEDIAMINE
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₈ClN₃S
CH$EXACT_MASS: 295.09100
CH$SMILES: CN(C)CCN(Cc(c2)sc(Cl)c2)c(c1)nccc1
CH$IUPAC: InChI=1S/C14H18ClN3S/c1-17(2)9-10-18(14-5-3-4-8-16-14)11-12-6-7-13(15)19-12/h3-8H,9-11H2,1-2H3
CH$LINK: INCHIKEY XAEXSWVTEJHRMH-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID5074848

AC$INSTRUMENT: Unknown
AC$INSTRUMENT_TYPE: EI-B
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION_ENERGY 70 eV

MS$FOCUSED_ION: ION_TYPE [M]+*

PK$SPLASH: splash10-0a4i-9100000000-55c5514ebe1efa8ff06c
PK$NUM_PEAK: 143
PK$PEAK: m/z int. rel.int.
  25 0.6 6
  26 2.4 24
  27 6.4 64
  28 1.07 11
  29 2.6 26
  30 8 80
  31 0.2 2
  32 0.11 1
  33 1.1 11
  34 1.6 16
  35 1 10
  36 0.21 2
  37 1 10
  38 1.9 19
  39 3.8 38
  40 0.02 0
  41 2.9 29
  42 10.6 106
  43 4 40
  44 0.35 4
  45 3.9 39
  46 0.6 6
  47 1 10
  48 0.04 0
  49 0.9 9
  50 2.4 24
  51 6.9 69
  52 0.64 6
  53 2.3 23
  54 1 10
  55 1.4 14
  56 0.29 3
  57 2.4 24
  58 99.99 999
  59 5 50
  60 0.02 0
  61 0.8 8
  62 0.7 7
  63 1.4 14
  64 0.12 1
  65 1.3 13
  66 1.2 12
  67 1.7 17
  68 0.06 1
  69 1.9 19
  70 1.4 14
  71 15.1 151
  72 0.16 2
  73 1.8 18
  74 0.1 1
  75 1.1 11
  76 0.01 0
  77 1.2 12
  78 7.7 77
  79 11.8 118
  80 0.16 2
  81 1.2 12
  82 0.9 9
  83 0.6 6
  84 0.04 0
  85 0.4 4
  86 0.2 2
  87 2 20
  88 0.04 0
  89 1.4 14
  90 0.1 1
  91 1 10
  92 0.09 1
  93 1.2 12
  94 1 10
  95 2.4 24
  96 0.14 1
  97 2.6 26
  98 1 10
  99 0.4 4
  104 0.06 1
  105 1.7 17
  106 1.7 17
  107 2.1 21
  108 0.09 1
  109 0.4 4
  110 0.5 5
  111 0.3 3
  112 0.02 0
  115 0.3 3
  116 0.4 4
  117 0.5 5
  118 0.01 0
  119 3.1 31
  120 1 10
  121 1.3 13
  122 0.04 0
  130 0.2 2
  131 18.2 182
  132 2.6 26
  133 0.74 7
  134 1.2 12
  135 1.1 11
  136 0.4 4
  143 0.02 0
  144 0.3 3
  145 1 10
  146 0.8 8
  147 0.03 0
  154 0.2 2
  155 0.8 8
  156 0.4 4
  157 0.03 0
  158 0.1 1
  162 0.9 9
  163 0.4 4
  164 0.02 0
  165 0.1 1
  168 0.7 7
  169 0.4 4
  170 0.01 0
  187 1.4 14
  188 1.1 11
  189 1.5 15
  190 0.04 0
  191 0.2 2
  200 0.1 1
  201 0.7 7
  202 0.02 0
  203 0.1 1
  223 1 10
  224 1.5 15
  225 0.03 0
  226 1 10
  227 1.4 14
  228 0.4 4
  237 0.06 1
  238 0.2 2
  239 0.3 3
  240 0.1 1
  251 0.03 0
  252 0.1 1
  253 0.1 1
  295 1.3 13
  296 0.03 0
  297 0.8 8
  298 0.2 2
  299 0.1 1
//