ACCESSION: MSBNK-Fac_Eng_Univ_Tokyo-JP003516
RECORD_TITLE: O-CHLORODESMETHYLDIAZEPAM; EI-B; MS
DATE: 2016.01.19 (Created 2008.10.21, modified 2011.05.06)
AUTHORS: YAMAMOTO M, DEP. CHEMISTRY, FAC. SCIENCE, NARA WOMEN'S UNIV.
LICENSE: CC BY-NC-SA

CH$NAME: O-CHLORODESMETHYLDIAZEPAM
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₅H₁₀Cl₂N₂O
CH$EXACT_MASS: 304.01702
CH$SMILES: O=C(C2)Nc(c3)c(cc(Cl)c3)C(=N2)c(c1)c(Cl)ccc1
CH$IUPAC: InChI=1S/C15H10Cl2N2O/c16-9-5-6-13-11(7-9)15(18-8-14(20)19-13)10-3-1-2-4-12(10)17/h1-7H,8H2,(H,19,20)
CH$LINK: INCHIKEY CHIFCDOIPRCHCF-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID70183137

AC$INSTRUMENT: HITACHI RMU-6E
AC$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$SPLASH: splash10-0fb9-6794000000-90a56d756980bc170dc2
PK$NUM_PEAK: 203
PK$PEAK: m/z int. rel.int.
  31 2.4 24
  36 3.8 38
  38 2.7 27
  39 9.8 98
  41 9.2 92
  42 2.7 27
  43 7.9 79
  44 0.22 2
  45 5.9 59
  48 1.7 17
  49 1.3 13
  50 0.85 9
  51 16.3 163
  52 4.9 49
  53 1.9 19
  54 0.2 2
  55 9.4 94
  56 2.5 25
  57 16.2 162
  60 0.27 3
  61 2.6 26
  61.5 1.6 16
  62 10.9 109
  63 1.85 19
  64 3.9 39
  65 2.8 28
  67 1.9 19
  68 0.33 3
  69 6.7 67
  70 2.5 25
  71 4.2 42
  73 0.58 6
  74 9.7 97
  74.5 3.7 37
  75 47.8 478
  75.5 1.39 14
  76 25.7 257
  76.5 3.4 34
  77 19.3 193
  78 0.35 4
  79 1.3 13
  80 3.5 35
  81 7.4 74
  81.5 0.72 7
  82 4.8 48
  82.5 1.5 15
  83 3.7 37
  85 0.28 3
  86 4.6 46
  87 5.9 59
  87.5 1.9 19
  88 0.84 8
  88.5 24.6 246
  89 41 410
  89.5 11.1 111
  90 0.65 7
  91 4.6 46
  92 2.9 29
  92.5 3.5 35
  93 1.36 14
  93.5 2.6 26
  94 5.9 59
  94.5 2.2 22
  95 0.34 3
  95.5 2.8 28
  96 1.6 16
  97 2.6 26
  98 0.5 5
  99 9.3 93
  99.5 1.4 14
  100 5.9 59
  101 0.49 5
  101.5 1.9 19
  102 46.1 461
  102.5 27.8 278
  103 2.41 24
  103.5 3.7 37
  104 3.2 32
  105 2.1 21
  105.5 0.25 3
  106 7.7 77
  106.5 6.7 67
  107 12.7 127
  107.5 0.35 4
  108 4.6 46
  109 1.7 17
  110 3.8 38
  111 1.35 14
  112 11.2 112
  112.5 1.3 13
  113 7 70
  113.5 0.17 2
  114 4.9 49
  115 2.5 25
  116 11.1 111
  117 0.34 3
  119 2.7 27
  119.5 2.3 23
  120 34.4 344
  120.5 1.37 14
  121 12.3 123
  121.5 3.8 38
  122 2 20
  123 0.53 5
  124 5.9 59
  125 12.8 128
  125.5 1.8 18
  126 0.96 10
  127 5.6 56
  128 2.3 23
  129 2.3 23
  132 0.17 2
  135 1.3 13
  136 4.6 46
  137 5 50
  138 2.9 29
  139 9.4 94
  140 8.7 87
  141 5 50
  149 1.16 12
  150 18.4 184
  151 19.5 195
  152 12.4 124
  153 3.1 31
  155 1.5 15
  157 1.5 15
  159 2.2 22
  160 0.18 2
  161 1.5 15
  162 2.5 25
  163 20.9 209
  164 0.66 7
  165 9.7 97
  166 4.7 47
  167 2.5 25
  168 0.25 3
  173 1.4 14
  175 3.8 38
  176 9.1 91
  177 3.26 33
  178 17.3 173
  179 9.2 92
  180 1.9 19
  185 0.2 2
  186 4.8 48
  187 1.4 14
  188 2 20
  190 0.26 3
  191 3.1 31
  192 3.8 38
  193 1.3 13
  198 0.13 1
  199 2.2 22
  203 2.4 24
  204 3.4 34
  205 1.36 14
  206 9.8 98
  207 1.9 19
  211 2.5 25
  212 0.48 5
  213 9.3 93
  214 11.3 113
  215 4.7 47
  216 0.47 5
  226 1.9 19
  227 4.5 45
  228 1.7 17
  229 0.15 2
  233 3.2 32
  234 9.7 97
  235 2.5 25
  239 1.49 15
  240 11.6 116
  241 42.6 426
  242 12.4 124
  243 1.26 13
  244 2.9 29
  248 7.2 72
  249 1.9 19
  250 0.47 5
  251 1.6 16
  252 1.4 14
  262 2.4 24
  264 0.14 1
  268 21.9 219
  269 99.99 999
  270 23.4 234
  271 3.38 34
  272 5.3 53
  275 85.5 855
  276 63.8 638
  277 7.5 75
  278 43.4 434
  279 22.5 225
  280 7.9 79
  281 0.19 2
  303 62.2 622
  304 99 990
  305 58.2 582
  306 6.35 64
  307 17.4 174
  308 11.2 112
  309 2 20
//