ACCESSION: MSBNK-KWR-KW108001
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 35 eV; R=nominal; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 eV IT-MS
AC$MASS_SPECTROMETRY: RESOLUTION nominal
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$SPLASH: splash10-014l-0910000000-fe436bedd423386f448f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  91.005 C5HNO+ 1 91.0053 -2.52
  116.0668 H10N3O4+ 1 116.0666 1.64
  117.0171 C2H3N3O3+ 1 117.0169 1.82
  121.0975 C4H13N2O2+ 1 121.0972 2.89
  144.1343 C3H18N3O3+ 1 144.1343 0.38
  148.1816 C9H24O+ 1 148.1822 -3.65
  159.0426 C8H5N3O+ 1 159.0427 -0.79
  173.0551 C6H9N2O4+ 1 173.0557 -3.11
  191.1636 C10H23O3+ 1 191.1642 -2.8
  208.1544 C9H22NO4+ 1 208.1543 0.55
  218.142 C13H18N2O+ 1 218.1414 2.76
  236.1416 C14H20O3+ 1 236.1407 3.77
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  91.005 3847.9 3
  116.0668 1141501.9 907
  117.0171 8433.5 6
  121.0975 203183.1 161
  144.1343 11689.4 9
  148.1816 5026.9 3
  159.0426 363088.5 288
  173.0551 2675.8 2
  191.1636 1256601.8 999
  208.1544 7183.8 5
  218.142 609398.3 484
  236.1416 2166.5 1
//