ACCESSION: MSBNK-BAFG-CSL2311096118
RECORD_TITLE: Acebutolol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-0a4i-9200000000-0e2f9be4fe56070f4631
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  42.0423 0.4 16
  43.0262 1.5 60
  53.0448 0.4 16
  56.0554 24.6 999
  57.0377 0.7 28
  58.0702 3.9 158
  65.0432 8.7 353
  66.0509 0.4 16
  67.0588 0.7 28
  72.0839 4.4 178
  74.063 4.7 190
  77.0422 11.8 479
  77.0748 0.4 16
  78.0489 0.4 16
  79.0563 1.8 73
  80.0513 3 121
  82.0665 0.5 20
  89.0399 1.6 64
  91.0561 3.3 134
  92.0517 2.4 97
  93.0353 2.4 97
  93.0596 2.2 89
  94.0661 1.1 44
  100.1124 0.5 20
  102.0449 0.5 20
  103.055 2.4 97
  104.0505 1.8 73
  105.0698 0.4 16
  106.0655 2 81
  108.0442 1.2 48
  109.0533 1.3 52
  110.0603 2.1 85
  115.0544 3 121
  117.0568 1.4 56
  118.0647 1.5 60
  119.0725 1.2 48
  120.0807 0.9 36
  127.0536 0.5 20
  130.0661 1.9 77
  133.052 1 40
  136.0402 0.5 20
  146.0621 0.6 24
//