ACCESSION: MSBNK-Athens_Univ-AU228102
RECORD_TITLE: Acebutolol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2018.12.19
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2018 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2281

CH$NAME: Acebutolol
CH$NAME: N-[3-acetyl-4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]butanamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₈H₂₈N₂O₄
CH$EXACT_MASS: 336.2049074
CH$SMILES: CCCC(=O)Nc1ccc(c(c1)C(=O)C)OCC(CNC(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 68107-82-4
CH$LINK: CHEBI 2379
CH$LINK: KEGG C06803
CH$LINK: PUBCHEM CID:1978
CH$LINK: INCHIKEY GOEMGAFJFRBGGG-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 1901
CH$LINK: COMPTOX DTXSID2048539

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 4.702 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 337.2126
MS$FOCUSED_ION: PRECURSOR_M/Z 337.2122
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-000i-0009000000-108987ebc0953c0a8493
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.1063 C6H14NO+ 2 116.107 -5.74
  117.1095 C5[13]CH14NO+ 1 117.1109 -12
  218.1162 C13H16NO2+ 1 218.1176 -6.03
  222.1116 C12H16NO3+ 2 222.1125 -4.03
  260.1274 C15H18NO3+ 2 260.1281 -2.83
  261.1302 C14[13]CH18NO3+ 1 261.132 -7.15
  277.1537 C15H21N2O3+ 1 277.1547 -3.58
  295.1644 C15H23N2O4+ 1 295.1652 -2.86
  319.2013 C18H27N2O3+ 1 319.2016 -1.09
  320.2042 C17[13]CH27N2O3+ 1 320.2055 -4.09
  337.2126 C18H29N2O4+ 1 337.2122 1.32
  338.2151 C17[13]CH29N2O4+ 1 338.2161 -2.93
  339.2175 C16[13]C2H29N2O4+ 1 339.2194 -5.83
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  116.1063 187632 75
  117.1095 14320 5
  218.1162 32484 13
  222.1116 21432 8
  260.1274 136872 54
  261.1302 21320 8
  277.1537 21148 8
  295.1644 19868 7
  319.2013 441008 176
  320.2042 71764 28
  337.2126 2495636 999
  338.2151 785752 314
  339.2175 72000 28
//