ACCESSION: MSBNK-Waters-WA001507
RECORD_TITLE: Chlordiazepoxide; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0fai-0192000000-c76a436979a08e30b3c1
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  105 368 368
  106 27 27
  118 67 67
  165 8 8
  166 55 55
  168 16 16
  180 31 31
  182 8 8
  194 16 16
  195 16 16
  207 20 20
  208 8 8
  209 8 8
  227 827 827
  228 90 90
  229 290 290
  230 35 35
  231 27 27
  232 8 8
  233 8 8
  241 317 317
  242 51 51
  243 121 121
  244 24 24
  255 192 192
  256 27 27
  257 82 82
  258 8 8
  259 20 20
  266 67 67
  267 12 12
  268 27 27
  269 102 102
  270 16 16
  271 39 39
  282 231 231
  283 999 999
  284 274 274
  285 329 329
  286 63 63
  300 878 878
  301 125 125
  302 309 309
  303 35 35
//