ACCESSION: MSBNK-BAFG-CSL2311096117
RECORD_TITLE: Acebutolol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-0a6r-9100000000-2639758c21457d99b4de
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  42.0424 0.7 35
  43.0247 2 100
  43.0519 0.6 30
  51.0286 1.2 60
  56.0555 19.9 999
  57.0379 0.6 30
  58.0709 3.4 170
  65.0431 7.9 396
  66.0495 1 50
  67.0441 0.7 35
  72.0844 3.9 195
  74.0628 2.9 145
  77.0416 12.4 622
  77.0796 0.6 30
  78.0487 1 50
  79.059 1.9 95
  80.0521 5.1 256
  89.0414 1.4 70
  90.0468 0.4 20
  91.0552 2.6 130
  92.0518 1.4 70
  93.0342 1.3 65
  93.0587 3.2 160
  94.067 0.8 40
  102.0477 0.7 35
  103.0558 2.1 105
  104.0493 1.5 75
  106.0651 1.9 95
  108.0429 0.8 40
  109.0546 1 50
  110.0592 0.7 35
  115.0558 2.1 105
  117.058 1.7 85
  118.0643 1.3 65
  119.0733 0.7 35
  130.0669 1.5 75
  146.0582 0.6 30
//