ACCESSION: MSBNK-Athens_Univ-AU110602
RECORD_TITLE: Atenolol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.06
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1106

CH$NAME: Atenolol
CH$NAME: 2-[4-[2-hydroxy-3-(propan-2-ylamino)propoxy]phenyl]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₂₂N₂O₃
CH$EXACT_MASS: 266.1630426
CH$SMILES: CC(C)NCC(COc1ccc(cc1)CC(=O)N)O
CH$IUPAC: InChI=1S/C14H22N2O3/c1-10(2)16-8-12(17)9-19-13-5-3-11(4-6-13)7-14(15)18/h3-6,10,12,16-17H,7-9H2,1-2H3,(H2,15,18)
CH$LINK: CAS 29122-68-7
CH$LINK: CHEBI 2904
CH$LINK: KEGG D00235
CH$LINK: PUBCHEM CID:2249
CH$LINK: INCHIKEY METKIMKYRPQLGS-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2162
CH$LINK: COMPTOX DTXSID2022628

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 3.1 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$FOCUSED_ION: BASE_PEAK 267.17
MS$FOCUSED_ION: PRECURSOR_M/Z 267.1703
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-014i-0290000000-0e1f60f7eeef06627206
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  133.064 C9H9O+ 1 133.0648 -5.92
  145.0638 C10H9O+ 2 145.0648 -6.89
  146.067 C9[13]CH9O+ 1 146.0687 -11.61
  190.0857 C11H12NO2+ 1 190.0863 -3.15
  191.0889 C6H13N3O4+ 2 191.0901 -5.95
  208.0964 C11H14NO3+ 2 208.0968 -2.22
  209.099 C13H11N3+ 2 209.0947 20.34
  225.123 C11H17N2O3+ 1 225.1234 -1.82
  267.1703 C14H23N2O3+ 1 267.1703 -0.11
  269.1753 C13H23N3O3+ 1 269.1734 7.14
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  133.064 6480 5
  145.0638 69816 62
  146.067 7716 6
  190.0857 238320 213
  191.0889 20924 18
  208.0964 60508 54
  209.099 6036 5
  225.123 142400 127
  267.1703 1117072 999
  269.1753 10620 9
//