ACCESSION: MSBNK-BAFG-CSL2311096115
RECORD_TITLE: Acebutolol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0ab9-9500000000-000df49184efdde0233c
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  43.025 1.5 23
  44.0582 2 31
  56.0563 63.5 999
  57.0383 1.9 29
  58.0704 6.6 103
  65.0421 3.3 51
  71.0529 1.2 18
  72.0846 18.3 287
  74.0635 24.7 388
  77.0414 5.7 89
  79.0577 2.3 36
  80.053 1.1 17
  91.057 3.2 50
  92.0513 2.7 42
  93.0341 3 47
  93.0601 4 62
  94.0669 3.6 56
  98.0975 2.8 44
  100.1138 2.1 33
  103.0547 6.1 95
  105.0723 1.9 29
  106.0661 5.6 88
  107.0746 1.3 20
  108.0451 0.7 11
  108.0818 1.1 17
  109.053 2.2 34
  110.0604 18.1 284
  115.0544 4.1 64
  116.1074 6.5 102
  117.0569 2.4 37
  118.0666 2.9 45
  119.0734 1.9 29
  120.0809 12.3 193
  122.0598 2.8 44
  122.0976 0.8 12
  127.0544 1.7 26
  130.0648 3.9 61
  131.0512 0.8 12
  131.072 0.9 14
  132.0795 1.7 26
  133.0527 3.5 55
  134.0607 0.8 12
  136.0403 1.6 25
  136.0748 1 15
  143.0717 1.3 20
  144.0797 1 15
  146.0606 1.7 26
  147.0688 0.7 11
  148.0761 2.3 36
  151.0634 0.8 12
  160.0772 2.5 39
  180.1013 0.8 12
//