ACCESSION: MSBNK-Waters-WA001943
RECORD_TITLE: Celiprolol; 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$NAME: Celiprolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₀H₃₃N₃O₄
CH$EXACT_MASS: 379.24711
CH$SMILES: CCN(CC)C(=O)Nc(c1)cc(C(C)=O)c(OCC(O)CNC(C)(C)C)c1
CH$IUPAC: InChI=1S/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26)
CH$LINK: CAS 56980-93-9
CH$LINK: INCHIKEY JOATXPAWOHTVSZ-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3020259

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 12.370 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$SPLASH: splash10-0udi-0294000000-0b697cc98f74c21c3280
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  100 313 313
  101 16 16
  115 39 39
  130 35 35
  148 16 16
  174 8 8
  176 20 20
  178 16 16
  186 20 20
  189 8 8
  190 8 8
  204 184 184
  205 12 12
  209 8 8
  216 192 192
  217 20 20
  233 329 329
  234 31 31
  247 16 16
  251 999 999
  252 110 110
  253 12 12
  263 39 39
  264 12 12
  274 8 8
  277 67 67
  278 12 12
  282 16 16
  289 63 63
  290 8 8
  306 219 219
  307 266 266
  308 35 35
  324 137 137
  325 20 20
  329 12 12
  380 239 239
  381 51 51
//