ACCESSION: MSBNK-Waters-WA002580
RECORD_TITLE: Penbutolol; 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$NAME: Penbutolol
CH$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 60 V

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

PK$SPLASH: splash10-0a59-0930000000-fb969ea392034a0d2421
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  103 12 12
  105 764 764
  106 63 63
  107 243 243
  108 16 16
  109 12 12
  113 20 20
  115 35 35
  117 20 20
  119 98 98
  121 313 313
  122 27 27
  129 12 12
  131 27 27
  132 12 12
  133 999 999
  134 98 98
  135 86 86
  145 20 20
  147 55 55
  150 35 35
  151 12 12
  157 16 16
  159 90 90
  160 20 20
  161 24 24
  168 219 219
  169 24 24
  173 20 20
  175 51 51
  189 27 27
  201 239 239
  202 35 35
  236 435 435
  237 71 71
  292 325 325
  293 67 67
  330 16 16
//