ACCESSION: MSBNK-BAFG-CSL2311096106
RECORD_TITLE: Acebutolol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0a4i-9300000000-9b8b15f485412df2bf5f
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  43.0274 2.2 66
  44.0572 2.1 63
  56.0561 33 999
  57.0408 0.9 27
  58.0712 6.1 184
  65.0425 6.8 205
  66.0524 0.4 12
  72.0844 6.4 193
  74.0632 7 211
  77.0416 11.4 345
  78.0515 0.7 21
  79.0584 1.7 51
  80.0518 2.8 84
  82.0677 0.4 12
  90.0484 0.8 24
  91.0559 2.6 78
  92.0515 1.9 57
  92.0624 0.6 18
  93.0353 4.6 139
  93.0591 5.2 157
  94.0673 2.1 63
  98.0971 0.7 21
  100.1129 0.7 21
  103.0551 3.6 108
  104.0501 1.4 42
  105.0677 0.6 18
  106.0657 2.7 81
  107.0731 0.4 12
  108.0469 1.5 45
  108.0784 0.4 12
  109.0535 2.1 63
  110.0603 5.6 169
  115.0545 3.9 118
  116.1056 1.2 36
  117.0579 2.8 84
  118.066 1.6 48
  118.0823 0.4 12
  119.074 1.4 42
  120.0822 2.2 66
  122.0593 0.9 27
  127.0541 0.9 27
  130.065 2.1 63
  131.0494 0.4 12
  132.0825 0.5 15
  133.0545 1.1 33
  136.0391 0.7 21
  143.0722 0.9 27
  146.061 1.3 39
//