ACCESSION: MSBNK-KWR-KW108004
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+
DATE: 2017.03.12
AUTHORS: Erik Emke, Andrea Brunner, KWR
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017 KWR watercycle research institute
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 1080

CH$NAME: Metoprolol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₂₅NO₃
CH$EXACT_MASS: 267.1834
CH$SMILES: COCCc1ccc(OCC(O)CNC(C)C)cc1
CH$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$INSTRUMENT: Orbitrap Classic, Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 65 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 0/100 at 40 min, 0/100 at 45 min, 95/5 at 47 min, 95/5 at 52 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 8.915 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.05% formic acid
AC$CHROMATOGRAPHY: SOLVENT B acetonitrile with 0.05% formic acid

MS$FOCUSED_ION: BASE_PEAK 268.1903
MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.0

PK$SPLASH: splash10-014l-0930000000-6a968471f8a884c12482
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.06 C3H8NO+ 1 74.06 -0.27
  96.0811 C6H10N+ 1 96.0808 2.9
  98.0964 C6H12N+ 1 98.0964 -0.29
  105.0695 C8H9+ 1 105.0699 -3.26
  108.115 C5H16O2+ 1 108.1145 4.36
  116.1069 C6H14NO+ 1 116.107 -0.49
  121.0648 C8H9O+ 1 121.0648 -0.27
  131.0854 C10H11+ 1 131.0855 -0.94
  133.0648 C9H9O+ 1 133.0648 0.1
  135.08 C9H11O+ 1 135.0804 -2.92
  147.0805 C10H11O+ 1 147.0804 0.33
  150.0919 C9H12NO+ 1 150.0913 3.75
  152.0239 C9H2N3+ 1 152.0243 -2.82
  159.0804 C11H11O+ 1 159.0804 0.02
  161.0961 C11H13O+ 1 161.0961 0.24
  163.1117 C11H15O+ 1 163.1117 -0.29
  165.0911 C10H13O2+ 1 165.091 0.45
  175.1119 C12H15O+ 1 175.1117 1.04
  176.107 C11H14NO+ 1 176.107 -0.06
  177.091 C11H13O2+ 1 177.091 0.07
  179.107 C11H15O2+ 1 179.1067 1.89
  191.1066 C12H15O2+ 1 191.1067 -0.3
  194.1174 C11H16NO2+ 1 194.1176 -0.56
  201.1274 C14H17O+ 1 201.1274 -0.06
  218.1538 C14H20NO+ 1 218.1539 -0.54
  226.1436 C12H20NO3+ 1 226.1438 -0.75
  233.1538 C15H21O2+ 1 233.1536 0.87
  250.1799 C15H24NO2+ 1 250.1802 -0.96
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  74.06 178790 17
  96.0811 49799.6 4
  98.0964 969854.5 92
  105.0695 49485.1 4
  108.115 46408.9 4
  116.1069 6757582 643
  121.0648 1194766.8 113
  131.0854 105015.1 9
  133.0648 454698.3 43
  135.08 45263.7 4
  147.0805 96381 9
  150.0919 66299.5 6
  152.0239 36408.5 3
  159.0804 2801257.5 266
  161.0961 708756.3 67
  163.1117 222836.9 21
  165.0911 296012.7 28
  175.1119 85464.2 8
  176.107 1638679.8 155
  177.091 863257.9 82
  179.107 92875.1 8
  191.1066 10496524 999
  194.1174 1392299.2 132
  201.1274 144600.5 13
  218.1538 5543658.5 527
  226.1436 3509300.8 333
  233.1538 138256.5 13
  250.1799 2248206 213
//