ACCESSION: MSBNK-Athens_Univ-AU228103
RECORD_TITLE: Acebutolol; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.643 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$FOCUSED_ION: BASE_PEAK 337.213
MS$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$SPLASH: splash10-014r-0595000000-8073a0b18e71cf92cc70
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  114.0904 C6H12NO+ 2 114.0913 -7.84
  116.1063 C6H14NO+ 2 116.107 -6.02
  117.1094 C5[13]CH14NO+ 1 117.1109 -12.96
  120.08 C8H10N+ 2 120.0808 -6.27
  122.0586 C4H10O4+ 2 122.0574 10.31
  130.0642 C9H8N+ 2 130.0651 -7.17
  134.059 C8H8NO+ 2 134.06 -7.8
  134.0951 C9H12N+ 2 134.0964 -9.6
  136.0743 C5H12O4+ 2 136.073 9.6
  144.0792 C7H12O3+ 2 144.0781 7.41
  148.0743 C6H12O4+ 2 148.073 8.85
  149.0778 C5[13]CH12O4+ 1 149.0769 5.72
  150.0532 C8H8NO2+ 1 150.055 -11.4
  150.0902 C9H12NO+ 2 150.0913 -7.77
  151.0601 C8H9NO2+ 1 151.0628 -17.73
  152.0691 C8H10NO2+ 1 152.0706 -9.62
  160.074 C7H12O4+ 2 160.073 6.13
  162.0899 C7H14O4+ 2 162.0887 7.83
  164.0691 C9H10NO2+ 1 164.0706 -9.04
  172.0743 C8H12O4+ 2 172.073 7.74
  174.0898 C8H14O4+ 2 174.0887 6.62
  180.1005 C10H14NO2+ 1 180.1019 -7.63
  181.104 C9[13]CH14NO2+ 1 181.1058 -10.22
  190.0851 C11H12NO2+ 1 190.0863 -6.02
  191.0876 C10[13]CH12NO2+ 1 191.0902 -13.51
  192.1005 C11H14NO2+ 1 192.1019 -7.29
  204.1009 C12H14NO2+ 1 204.1019 -4.98
  206.1162 C12H16NO2+ 1 206.1176 -6.69
  216.101 C13H14NO2+ 1 216.1019 -4.2
  218.1169 C13H16NO2+ 1 218.1176 -2.8
  219.1201 C12[13]CH16NO2+ 1 219.1215 -6.22
  220.1318 C13H18NO2+ 1 220.1332 -6.55
  221.1352 C12[13]CH18NO2+ 1 221.1371 -8.49
  222.1115 C12H16NO3+ 2 222.1125 -4.51
  223.1144 C11[13]CH16NO3+ 1 223.1164 -8.8
  230.1166 C14H16NO2+ 1 230.1176 -4.35
  231.1193 C13[13]CH16NO2+ 1 231.1215 -9.53
  232.1315 C14H18NO2+ 1 232.1332 -7.49
  233.1273 C13H17N2O2+ 2 233.1285 -4.97
  234.1116 C13H16NO3+ 2 234.1125 -3.71
  235.1144 C12[13]CH16NO3+ 1 235.1164 -8.36
  235.1429 C13H19N2O2+ 2 235.1441 -5.16
  236.1264 C13H18NO3+ 2 236.1281 -7.42
  242.1165 C15H16NO2+ 1 242.1176 -4.29
  244.1324 C15H18NO2+ 1 244.1332 -3.23
  248.1273 C14H18NO3+ 2 248.1281 -3.34
  249.1306 C13[13]CH18NO3+ 1 249.132 -5.87
  253.1538 C13H21N2O3+ 2 253.1547 -3.56
  259.144 C15H19N2O2+ 1 259.1441 -0.47
  260.1276 C15H18NO3+ 2 260.1281 -1.91
  261.1305 C14[13]CH18NO3+ 1 261.132 -5.79
  262.1335 C13[13]C2H18NO3+ 1 262.1354 -7.01
  275.1749 C16H23N2O2+ 1 275.1754 -1.65
  277.1534 C15H21N2O3+ 1 277.1547 -4.42
  277.19 C16H25N2O2+ 1 277.1911 -3.69
  278.1377 C15H20NO4+ 2 278.1387 -3.6
  295.1644 C15H23N2O4+ 1 295.1652 -2.7
  295.2009 C16H27N2O3+ 1 295.2016 -2.53
  296.168 C14[13]CH23N2O4+ 1 296.1691 -3.71
  319.2012 C18H27N2O3+ 1 319.2016 -1.26
  320.2044 C17[13]CH27N2O3+ 1 320.2055 -3.66
  321.2068 C16[13]C2H27N2O3+ 1 321.2089 -6.5
  337.2121 C18H29N2O4+ 1 337.2122 -0.22
  338.2151 C17[13]CH29N2O4+ 1 338.2161 -2.88
  339.2171 C16[13]C2H29N2O4+ 1 339.2194 -7.02
PK$NUM_PEAK: 65
PK$PEAK: m/z int. rel.int.
  114.0904 2144 5
  116.1063 290496 747
  117.1094 20652 53
  120.08 6908 17
  122.0586 2400 6
  130.0642 3812 9
  134.059 3392 8
  134.0951 6808 17
  136.0743 3668 9
  144.0792 4640 11
  148.0743 72136 185
  149.0778 6844 17
  150.0532 6108 15
  150.0902 6396 16
  151.0601 2088 5
  152.0691 7308 18
  160.074 17956 46
  162.0899 7984 20
  164.0691 7488 19
  172.0743 6076 15
  174.0898 2552 6
  180.1005 59872 153
  181.104 5552 14
  190.0851 22028 56
  191.0876 2640 6
  192.1005 7076 18
  204.1009 7524 19
  206.1162 8984 23
  216.101 5612 14
  218.1169 258140 663
  219.1201 30904 79
  220.1318 11804 30
  221.1352 2324 5
  222.1115 118988 306
  223.1144 16228 41
  230.1166 23880 61
  231.1193 3788 9
  232.1315 4388 11
  233.1273 4036 10
  234.1116 17120 44
  235.1144 2612 6
  235.1429 3840 9
  236.1264 2072 5
  242.1165 8152 20
  244.1324 4988 12
  248.1273 45828 117
  249.1306 6836 17
  253.1538 5524 14
  259.144 2224 5
  260.1276 199544 513
  261.1305 30916 79
  262.1335 3220 8
  275.1749 3880 9
  277.1534 16196 41
  277.19 4924 12
  278.1377 11196 28
  295.1644 11520 29
  295.2009 7696 19
  296.168 1964 5
  319.2012 88928 228
  320.2044 17388 44
  321.2068 2044 5
  337.2121 388396 999
  338.2151 59772 153
  339.2171 7180 18
//