MassBank Record: KW108004



 Metoprolol; LC-ESI-ITFT; MS2; CE: 65 eV; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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 //

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