ACCESSION: MSBNK-Waters-WA001504
RECORD_TITLE: Chlordiazepoxide; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Chlordiazepoxide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₆H₁₄ClN₃O
CH$EXACT_MASS: 299.08254
CH$SMILES: CNC(C2)=Nc(c3)c(cc(Cl)c3)C(=[N+1]([O-1])2)c(c1)cccc1
CH$IUPAC: InChI=1S/C16H14ClN3O/c1-18-15-10-20(21)16(11-5-3-2-4-6-11)13-9-12(17)7-8-14(13)19-15/h2-9H,10H2,1H3,(H,18,19)
CH$LINK: CAS 58-25-3
CH$LINK: INCHIKEY ANTSCNMPPGJYLG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4046022

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.020 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-016u-0690000000-6b9d8e525c0acc4c7010
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  100 16 16
  102 27 27
  103 16 16
  104 94 94
  105 212 212
  106 35 35
  107 16 16
  111 27 27
  113 8 8
  114 8 8
  116 20 20
  117 27 27
  118 306 306
  119 24 24
  120 8 8
  124 118 118
  125 8 8
  126 71 71
  127 20 20
  128 16 16
  129 35 35
  130 43 43
  131 51 51
  132 12 12
  133 8 8
  136 16 16
  138 125 125
  139 43 43
  140 63 63
  141 16 16
  142 12 12
  143 24 24
  144 8 8
  145 24 24
  146 16 16
  150 16 16
  151 43 43
  152 114 114
  153 63 63
  154 51 51
  155 20 20
  156 20 20
  157 12 12
  163 129 129
  164 67 67
  165 999 999
  166 149 149
  167 102 102
  168 16 16
  169 12 12
  170 12 12
  171 12 12
  177 47 47
  178 51 51
  179 106 106
  180 118 118
  181 43 43
  182 20 20
  183 12 12
  190 180 180
  191 168 168
  192 815 815
  193 145 145
  194 102 102
  195 24 24
  196 31 31
  199 31 31
  201 24 24
  202 8 8
  203 98 98
  204 71 71
  205 204 204
  206 266 266
  207 67 67
  208 16 16
  214 94 94
  215 12 12
  216 110 110
  217 90 90
  218 427 427
  219 325 325
  220 208 208
  221 27 27
  224 27 27
  226 94 94
  227 987 987
  228 129 129
  229 357 357
  230 59 59
  231 24 24
  232 102 102
  233 43 43
  234 24 24
  235 12 12
  238 63 63
  239 51 51
  240 82 82
  241 317 317
  242 55 55
  243 110 110
  244 16 16
  245 16 16
  246 227 227
  247 686 686
  248 71 71
  249 8 8
  251 43 43
  252 282 282
  253 153 153
  254 161 161
  255 90 90
  256 39 39
  257 31 31
  258 12 12
  265 24 24
  266 27 27
  267 196 196
  268 67 67
  269 149 149
  270 35 35
  271 27 27
  280 8 8
  282 548 548
  283 86 86
  284 184 184
  285 24 24
  300 20 20
//