ACCESSION: MSBNK-Waters-WA001505
RECORD_TITLE: Chlordiazepoxide; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-0059-0390000000-74ef445345d268f41834
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  104 24 24
  105 243 243
  106 35 35
  107 12 12
  118 125 125
  119 8 8
  124 16 16
  126 12 12
  128 8 8
  130 12 12
  131 8 8
  132 8 8
  138 31 31
  139 8 8
  140 24 24
  145 8 8
  146 8 8
  151 12 12
  152 20 20
  153 20 20
  154 20 20
  155 8 8
  156 8 8
  163 31 31
  164 12 12
  165 172 172
  166 47 47
  167 31 31
  168 12 12
  171 8 8
  178 8 8
  179 24 24
  180 82 82
  181 16 16
  182 24 24
  190 20 20
  191 12 12
  192 215 215
  193 39 39
  194 63 63
  195 20 20
  196 20 20
  203 8 8
  204 12 12
  205 31 31
  206 71 71
  207 27 27
  208 16 16
  209 8 8
  214 31 31
  216 16 16
  217 8 8
  218 55 55
  219 63 63
  220 71 71
  221 12 12
  226 16 16
  227 999 999
  228 106 106
  229 345 345
  230 39 39
  232 8 8
  233 8 8
  238 12 12
  239 8 8
  240 12 12
  241 176 176
  242 35 35
  243 63 63
  244 8 8
  246 43 43
  247 200 200
  248 35 35
  251 20 20
  252 51 51
  253 39 39
  254 39 39
  255 71 71
  256 39 39
  257 39 39
  258 12 12
  265 8 8
  266 12 12
  267 35 35
  268 27 27
  269 98 98
  270 20 20
  271 31 31
  282 623 623
  283 114 114
  284 223 223
  285 39 39
  300 20 20
  302 8 8
//