ACCESSION: MSBNK-Athens_Univ-AU110703
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 4.762 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$FOCUSED_ION: BASE_PEAK 268.1908
MS$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$SPLASH: splash10-053r-0900000000-c01082d58ff21d30034b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  115.0535 C9H7+ 1 115.0542 -6.61
  116.0617 C9H8+ 1 116.0621 -2.61
  116.1063 C6H14NO+ 1 116.107 -5.84
  117.069 C9H9+ 1 117.0699 -7.78
  117.1095 C5[13]CH14NO+ 1 117.1109 -11.82
  119.0847 C9H11+ 1 119.0855 -6.91
  120.0562 C8H8O+ 1 120.057 -6.46
  121.0641 C8H9O+ 1 121.0648 -6.11
  122.0671 C7[13]CH9O+ 1 122.0687 -12.74
  128.0613 C10H8+ 1 128.0621 -5.86
  129.0689 C10H9+ 1 129.0699 -7.74
  130.0722 C9[13]CH9+ 1 130.0738 -12.09
  131.0478 C9H7O+ 1 131.0491 -10.14
  131.0846 C10H11+ 1 131.0855 -6.98
  132.0877 C9[13]CH11+ 1 132.0894 -12.74
  133.0639 C9H9O+ 1 133.0648 -6.92
  134.0672 C8[13]CH9O+ 1 134.0687 -11.09
  135.0793 C9H11O+ 1 135.0804 -8.31
  141.0684 C11H9+ 1 141.0699 -10.13
  142.0739 C10[13]CH9+ 1 142.0738 0.68
  144.0558 C10H8O+ 1 144.057 -8.28
  145.0597 C9[13]CH8O+ 1 145.0609 -8.29
  147.0791 C10H11O+ 1 147.0804 -8.97
  148.0746 C9H10NO+ 1 148.0757 -7.54
  149.0587 C9H9O2+ 1 149.0597 -6.5
  149.0775 C8[13]CH10NO+ 1 149.0796 -13.73
  149.0955 C10H13O+ 1 149.0961 -4.22
  151.0741 C9H11O2+ 1 151.0754 -8.44
  152.0785 C8[13]CH11O2+ 1 152.0793 -5.11
  157.0632 C11H9O+ 1 157.0648 -9.93
  158.0714 C11H10O+ 1 158.0726 -7.99
  158.0958 C11H12N+ 2 158.0964 -4.09
  159.0793 C11H11O+ 1 159.0804 -7.28
  160.0827 C10[13]CH11O+ 1 160.0843 -10.34
  161.0944 C11H13O+ 1 161.0961 -10.57
  163.1105 C11H15O+ 1 163.1117 -7.53
  165.0897 C10H13O2+ 1 165.091 -8.15
  166.0935 C9[13]CH13O2+ 1 166.0949 -8.62
  169.0745 C8H11NO3+ 1 169.0733 7
  175.1099 C12H15O+ 1 175.1117 -10.57
  176.106 C11H14NO+ 1 176.107 -5.78
  177.0898 C11H13O2+ 1 177.091 -6.58
  177.1089 C10[13]CH14NO+ 1 177.1109 -11.49
  178.0928 C10[13]CH13O2+ 1 178.0949 -11.59
  179.1049 C11H15O2+ 1 179.1067 -9.66
  191.1056 C12H15O2+ 1 191.1067 -5.53
  192.1086 C11[13]CH15O2+ 1 192.1106 -10.21
  194.1161 C11H16NO2+ 1 194.1176 -7.49
  195.1216 C10[13]CH16NO2+ 1 195.1215 0.65
  201.1277 C14H17O+ 1 201.1274 1.32
  218.1529 C14H20NO+ 1 218.1539 -4.63
  219.1563 C13[13]CH20NO+ 1 219.1578 -7.09
  226.143 C12H20NO3+ 1 226.1438 -3.47
  227.1452 C11[13]CH20NO3+ 1 227.1477 -10.89
  250.1787 C15H24NO2+ 1 250.1802 -5.84
  268.1899 C15H26NO3+ 1 268.1907 -2.99
  269.1933 C14[13]CH26NO3+ 1 269.1946 -4.87
PK$NUM_PEAK: 57
PK$PEAK: m/z int. rel.int.
  115.0535 4728 25
  116.0617 2936 15
  116.1063 16812 91
  117.069 2956 16
  117.1095 1560 8
  119.0847 3872 20
  120.0562 2404 13
  121.0641 84012 455
  122.0671 7552 40
  128.0613 1528 8
  129.0689 8352 45
  130.0722 1272 6
  131.0478 5900 31
  131.0846 29376 159
  132.0877 3476 18
  133.0639 184260 999
  134.0672 16368 88
  135.0793 13168 71
  141.0684 11032 59
  142.0739 1160 6
  144.0558 18788 101
  145.0597 2180 11
  147.0791 19228 104
  148.0746 42904 232
  149.0587 2448 13
  149.0775 4060 22
  149.0955 1672 9
  151.0741 8268 44
  152.0785 924 5
  157.0632 1092 5
  158.0714 1104 5
  158.0958 1316 7
  159.0793 127096 689
  160.0827 14856 80
  161.0944 4756 25
  163.1105 5848 31
  165.0897 44424 240
  166.0935 4864 26
  169.0745 4368 23
  175.1099 980 5
  176.106 22608 122
  177.0898 23412 126
  177.1089 3332 18
  178.0928 2920 15
  179.1049 7564 41
  191.1056 62232 337
  192.1086 7564 41
  194.1161 6852 37
  195.1216 964 5
  201.1277 1264 6
  218.1529 5832 31
  219.1563 1340 7
  226.143 9128 49
  227.1452 1276 6
  250.1787 1764 9
  268.1899 45932 249
  269.1933 6372 34
//