ACCESSION: MSBNK-KWR-KW108002
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV FT-MS
AC$MASS_SPECTROMETRY: RESOLUTION 7500
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$SPLASH: splash10-014l-0940000000-fdb3ee79787dcad5d756
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  74.06 C3H8NO+ 1 74.06 0.04
  98.0963 C6H12N+ 1 98.0964 -1.07
  116.1069 C6H14NO+ 1 116.107 -0.56
  121.0648 C8H9O+ 1 121.0648 0.11
  133.0648 C9H9O+ 1 133.0648 0.21
  147.0811 C10H11O+ 1 147.0804 4.58
  159.0804 C11H11O+ 1 159.0804 0.02
  161.0962 C11H13O+ 1 161.0961 0.81
  163.1124 C11H15O+ 1 163.1117 4.11
  165.0911 C10H13O2+ 1 165.091 0.45
  176.107 C11H14NO+ 1 176.107 -0.15
  177.091 C11H13O2+ 1 177.091 -0.19
  191.1065 C12H15O2+ 1 191.1067 -0.94
  194.1173 C11H16NO2+ 1 194.1176 -1.27
  218.1539 C14H20NO+ 1 218.1539 -0.4
  226.1434 C12H20NO3+ 1 226.1438 -1.63
  233.1525 C15H21O2+ 1 233.1536 -4.83
  250.18 C15H24NO2+ 1 250.1802 -0.71
  268.1903 C15H26NO3+ 1 268.1907 -1.42
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  74.06 157724.1 14
  98.0963 1022385.3 96
  116.1069 6209097.5 583
  121.0648 1132779.1 106
  133.0648 617793.1 58
  147.0811 108655 10
  159.0804 2941986.5 276
  161.0962 771290.8 72
  163.1124 255099.4 23
  165.0911 321078 30
  176.107 1722627.9 161
  177.091 799326.4 75
  191.1065 10633028 999
  194.1173 1332418 125
  218.1539 5793372.5 544
  226.1434 3475491.2 326
  233.1525 176902.2 16
  250.18 2069837.1 194
  268.1903 1408414.1 132
//