MassBank Record: KW108002



 Metoprolol; LC-ESI-ITFT; MS2; CE: 35 eV; R=7500; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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