ACCESSION: MSBNK-BAFG-CSL2311096108
RECORD_TITLE: Acebutolol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05fr-9700000000-4fc43ab1b9cbf5179dfb
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  56.0563 75.1 999
  57.0396 1.6 21
  58.0706 7.4 98
  65.0441 1.4 18
  71.0518 2.7 35
  72.0849 29.2 388
  74.064 40.7 541
  77.0414 1.4 18
  79.0577 1.4 18
  91.0556 1 13
  92.052 1.6 21
  93.0351 2.6 34
  93.0578 1.5 19
  93.0711 1 13
  94.0667 2.4 31
  98.0975 7 93
  100.1121 2.6 34
  103.0549 4.1 54
  105.0707 1.2 15
  106.0657 5 66
  107.0746 0.9 11
  108.0824 0.8 10
  109.0522 2 26
  110.0609 25.1 333
  115.055 3.1 41
  116.1075 21.2 282
  117.0582 1.4 18
  118.0653 1.9 25
  119.0723 1.4 18
  120.0812 19.6 260
  122.0606 3.6 47
  122.0989 1.6 21
  127.0558 1 13
  130.0654 4.7 62
  131.0493 1 13
  132.0814 2.1 27
  133.0537 3 39
  134.0604 2.2 29
  134.0966 1.2 15
  136.0385 1.3 17
  136.0754 1.8 23
  143.0733 0.8 10
  144.0801 1.6 21
  146.061 2.2 29
  148.0755 11.8 156
  150.0918 1.7 22
  151.0631 1.6 21
  160.0757 5.1 67
  162.0899 0.8 10
  180.1018 4.5 59
  218.1188 0.8 10
//