ACCESSION: MSBNK-Waters-WA002583
RECORD_TITLE: Penbutolol; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-0006-0090000000-145b4540b7c813ef5cdf
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  292 999 999
  293 200 200
  295 24 24
  330 20 20
//