ACCESSION: MSBNK-Athens_Univ-AU110702
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1107

CH$NAME: Metoprolol
CH$NAME: 1-[4-(2-methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₅NO₃
CH$EXACT_MASS: 267.1834437
CH$SMILES: COCCC1=CC=C(OCC(O)CNC(C)C)C=C1
CH$IUPAC: InChI=1S/C15H25NO3/c1-12(2)16-10-14(17)11-19-15-6-4-13(5-7-15)8-9-18-3/h4-7,12,14,16-17H,8-11H2,1-3H3
CH$LINK: CAS 37350-58-6
CH$LINK: CHEBI 6904
CH$LINK: KEGG D02358
CH$LINK: PUBCHEM CID:4171
CH$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 4027
CH$LINK: COMPTOX DTXSID2023309

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 4.737 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$FOCUSED_ION: BASE_PEAK 264.1959
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0390000000-2cd31cd748cbc6126607
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  116.1065 C6H14NO+ 1 116.107 -3.93
  121.0639 C8H9O+ 1 121.0648 -6.99
  131.0841 C10H11+ 1 131.0855 -11.1
  133.0637 C9H9O+ 1 133.0648 -8.57
  147.0795 C10H11O+ 1 147.0804 -6.39
  148.0746 C9H10NO+ 1 148.0757 -7.2
  159.0793 C11H11O+ 1 159.0804 -6.96
  160.0824 C10[13]CH11O+ 1 160.0843 -12.19
  161.094 C11H13O+ 1 161.0961 -13.23
  165.0899 C10H13O2+ 1 165.091 -6.44
  176.1058 C11H14NO+ 1 176.107 -6.75
  177.0896 C11H13O2+ 1 177.091 -7.87
  179.1052 C11H15O2+ 1 179.1067 -8.36
  191.1058 C12H15O2+ 1 191.1067 -4.47
  192.1091 C11[13]CH15O2+ 1 192.1106 -7.56
  194.1161 C11H16NO2+ 1 194.1176 -7.33
  218.1529 C14H20NO+ 1 218.1539 -4.68
  226.1429 C12H20NO3+ 1 226.1438 -3.92
  227.1465 C11[13]CH20NO3+ 1 227.1477 -5.15
  250.1792 C15H24NO2+ 1 250.1802 -3.97
  268.1903 C15H26NO3+ 1 268.1907 -1.73
  269.1937 C14[13]CH26NO3+ 1 269.1946 -3.48
  270.1959 C13[13]C2H26NO3+ 1 270.198 -7.68
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  116.1065 42668 29
  121.0639 47652 33
  131.0841 8224 5
  133.0637 43468 30
  147.0795 8656 6
  148.0746 13040 9
  159.0793 95428 66
  160.0824 11348 7
  161.094 7380 5
  165.0899 37872 26
  176.1058 50132 34
  177.0896 33252 23
  179.1052 9908 6
  191.1058 156032 108
  192.1091 18044 12
  194.1161 36436 25
  218.1529 39612 27
  226.1429 69556 48
  227.1465 8944 6
  250.1792 25648 17
  268.1903 1439136 999
  269.1937 206388 143
  270.1959 19340 13
//