ACCESSION: MSBNK-Waters-WA001942
RECORD_TITLE: Celiprolol; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-0udi-0971000000-43e3ab0c3d3b4f8c1fac
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  100 999 999
  101 71 71
  113 8 8
  115 106 106
  120 8 8
  130 20 20
  132 27 27
  136 8 8
  146 20 20
  148 274 274
  149 16 16
  150 51 51
  158 12 12
  160 20 20
  162 27 27
  170 8 8
  172 12 12
  174 35 35
  176 153 153
  177 16 16
  178 43 43
  186 157 157
  187 12 12
  188 8 8
  189 39 39
  190 47 47
  191 8 8
  198 8 8
  204 349 349
  205 35 35
  209 16 16
  216 278 278
  217 24 24
  233 247 247
  234 24 24
  247 8 8
  251 721 721
  252 74 74
  263 16 16
  277 31 31
  282 8 8
  289 35 35
  306 71 71
  307 78 78
  308 12 12
  324 39 39
  329 20 20
  380 204 204
  381 39 39
//