ACCESSION: MSBNK-Waters-WA001506
RECORD_TITLE: Chlordiazepoxide; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-0059-0190000000-a0ad6402c5807ac73f0d
PK$NUM_PEAK: 64
PK$PEAK: m/z int. rel.int.
  104 8 8
  105 306 306
  106 39 39
  107 12 12
  118 59 59
  138 8 8
  140 8 8
  154 8 8
  163 8 8
  165 27 27
  166 43 43
  167 8 8
  168 12 12
  171 8 8
  180 63 63
  181 12 12
  182 20 20
  192 24 24
  193 12 12
  194 39 39
  195 20 20
  196 12 12
  206 16 16
  207 20 20
  208 12 12
  209 12 12
  214 8 8
  218 8 8
  219 12 12
  220 20 20
  227 999 999
  228 106 106
  229 357 357
  230 39 39
  231 12 12
  241 180 180
  242 35 35
  243 71 71
  244 16 16
  247 24 24
  248 12 12
  251 8 8
  252 8 8
  253 12 12
  254 8 8
  255 118 118
  256 39 39
  257 63 63
  258 12 12
  259 8 8
  266 35 35
  267 12 12
  268 20 20
  269 86 86
  270 16 16
  271 31 31
  282 517 517
  283 274 274
  284 231 231
  285 98 98
  286 12 12
  300 118 118
  301 16 16
  302 39 39
//