ACCESSION: MSBNK-BAFG-CSL2311096119
RECORD_TITLE: Acebutolol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0ab9-9500000000-6ddfcb8c895a34bd4f71
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  42.0442 0.7 14
  43.0256 2.2 46
  56.0561 47.4 999
  57.0384 1.2 25
  58.0707 6 126
  65.0427 5.3 111
  72.0835 11.3 238
  74.0629 13.3 280
  77.0414 7.2 151
  79.0567 2.2 46
  80.0518 1.9 40
  82.0666 0.7 14
  91.055 3.6 75
  92.0505 2.8 59
  93.0351 4.2 88
  93.0585 4.4 92
  94.0659 2.2 46
  98.0967 1.5 31
  100.1129 1.1 23
  103.0544 5.9 124
  104.05 1 21
  105.0699 1.2 25
  106.0653 5.5 115
  107.0728 0.7 14
  108.0443 1.4 29
  109.0513 2.9 61
  110.0611 10.8 227
  115.0538 4.3 90
  116.1069 2.1 44
  117.0565 2.6 54
  117.0691 0.5 10
  118.0652 2 42
  119.0731 2.4 50
  120.0812 6.1 128
  122.06 1.6 33
  122.0999 0.5 10
  127.0545 0.7 14
  130.065 2.7 56
  131.0736 0.6 12
  132.0799 0.6 12
  133.0523 2.6 54
  134.059 0.5 10
  136.038 1.1 23
  136.0768 0.5 10
  143.072 1 21
  146.0593 1.4 29
  147.0669 0.5 10
  148.0755 0.6 12
  151.0634 0.5 10
  160.0744 1.1 23
//