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MassBank Record: MSBNK-Waters-WA000897

Acebutolol; LC-ESI-Q; MS; POS; 60 V, 75 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Waters-WA000897
RECORD_TITLE: Acebutolol; LC-ESI-Q; MS; POS; 60 V, 75 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 60 V, 75 V

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

PK$SPLASH: splash10-014i-0924000000-49c99c909dc893046334
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  110 8 8
  114 20 20
  116 999 999
  117 47 47
  134 8 8
  148 35 35
  150 8 8
  160 12 12
  180 35 35
  190 8 8
  206 8 8
  218 90 90
  222 43 43
  230 8 8
  234 12 12
  248 16 16
  260 86 86
  261 8 8
  277 8 8
  319 82 82
  320 8 8
  337 411 411
  338 67 67
  339 8 8
//

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