ACCESSION: MSBNK-BAFG-CSL2311096110
RECORD_TITLE: Acebutolol; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.09
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Acebutolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₈N₂O₄
CH$EXACT_MASS: 336.2049
CH$SMILES: CCCC(=O)Nc1ccc(OCC(O)CNC(C)C)c(c1)C(C)=O
CH$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

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.965 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 337.2122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0600-9800000000-9d479cbe62ef19649435
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  43.0263 1 9
  44.0578 2 19
  56.0563 100.2 999
  57.0394 1.9 18
  58.0695 7.1 70
  71.0522 5.2 51
  72.0849 62.4 622
  74.0641 79.9 796
  93.0348 1.1 10
  93.0592 1 9
  94.0667 1.5 14
  98.0973 23.9 238
  100.1129 4 39
  103.0539 2.3 22
  106.0641 3.5 34
  109.0553 1.5 14
  110.0604 26.3 262
  114.0909 1 9
  115.054 1.9 18
  116.1076 83.7 834
  118.0657 1.7 16
  120.0814 24.1 240
  122.06 4.3 42
  122.0972 1.2 11
  130.0648 5.2 51
  131.0497 1.5 14
  132.0813 2.2 21
  133.0554 2.6 25
  134.0593 3 29
  134.096 3.3 32
  136.0761 3.3 32
  144.0812 3.1 30
  146.0601 2.2 21
  147.0665 1 9
  148.076 36.4 362
  150.0913 4 39
  151.0615 1.4 13
  152.0705 2.4 23
  160.0761 10.9 108
  162.0929 2.2 21
  164.0701 1.8 17
  172.077 1.5 14
  180.1023 19.8 197
  190.0849 1.2 11
  216.105 1.3 12
  218.1183 10.2 101
  220.1335 1.2 11
  222.1115 3.2 31
  230.1174 2.1 20
//