MassBank Record: KW108001



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

ACCESSION: 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 //

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