ACCESSION: MSBNK-Waters-WA000900
RECORD_TITLE: Acebutolol; 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$NAME: Acebutolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₈N₂O₄
CH$EXACT_MASS: 336.20491
CH$SMILES: CCCC(=O)Nc(c1)cc(C(C)=O)c(OCC(O)CNC(C)C)c1
CH$IUPAC: InChI=1S/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23)
CH$LINK: CAS 37517-30-9
CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID2048539

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 11.300 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$SPLASH: splash10-000i-0009000000-36ba7e5ef3877234167b
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  337 999 999
  338 165 165
  339 16 16
//