ACCESSION: MSBNK-BAFG-CSL2311096105
RECORD_TITLE: Acebutolol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-01b9-9834000000-f1fdb6ddbed9e42488f0
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  56.0564 81.2 447
  58.0704 5.8 31
  71.0518 3.9 21
  72.0851 84.3 465
  74.0641 83.3 459
  98.0977 63.2 348
  100.1134 2.3 12
  106.0647 2.2 12
  110.0604 15.2 83
  114.0904 3.6 19
  116.1077 181.1 999
  120.0807 14.7 81
  122.0596 2.8 15
  130.0637 2.8 15
  134.0593 2.1 11
  134.0957 3.1 17
  136.076 2.8 15
  144.082 2.7 14
  148.0759 32.6 179
  150.0904 3 16
  152.0697 2.9 15
  160.0755 8.8 48
  162.0915 3 16
  164.0699 2.5 13
  172.0753 1.8 9
  180.1018 19.5 107
  190.0863 4.9 27
  206.1177 2.4 13
  216.0998 1.8 9
  218.1172 48.2 265
  220.133 2.4 13
  222.1113 17.3 95
  230.1167 5.4 29
  234.111 4.3 23
  248.1284 5.9 32
  260.1274 43.4 239
  277.1532 5.9 32
  295.1634 2.1 11
  295.2004 2 11
  319.1996 53.5 295
  337.2104 99.5 548
//