MassBank Record: MSBNK-Waters-WA001507
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
//