ACCESSION: MSBNK-Waters-WA002581
RECORD_TITLE: Penbutolol; 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$NAME: Penbutolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₉NO₂
CH$EXACT_MASS: 291.21983
CH$SMILES: CC(C)(C)NCC([H])(O)COc(c2)c(ccc2)C(C1)CCC1
CH$IUPAC: InChI=1S/C18H29NO2/c1-18(2,3)19-12-15(20)13-21-17-11-7-6-10-16(17)14-8-4-5-9-14/h6-7,10-11,14-15,19-20H,4-5,8-9,12-13H2,1-3H3/t15-/m0/s1
CH$LINK: CAS 38363-40-5
CH$LINK: INCHIKEY KQXKVJAGOJTNJS-HNNXBMFYSA-N
CH$LINK: COMPTOX DTXSID8023428

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 19.400 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$SPLASH: splash10-000i-0590000000-2ddc86e10663fdb90ebd
PK$NUM_PEAK: 26
PK$PEAK: m/z int. rel.int.
  105 74 74
  107 43 43
  113 16 16
  115 16 16
  119 20 20
  121 31 31
  133 545 545
  134 55 55
  135 24 24
  147 16 16
  150 51 51
  151 16 16
  159 24 24
  168 306 306
  169 31 31
  175 35 35
  189 35 35
  201 278 278
  202 47 47
  236 999 999
  237 157 157
  238 16 16
  277 12 12
  292 439 439
  293 90 90
  330 16 16
//