MassBank Record: UA008101



 Metoprolol; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UA008101
RECORD_TITLE: Metoprolol; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [M+H]+
DATE: 2017.08.17
AUTHORS: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
PUBLICATION: Muz M, Kutsarova S, Krauss M, Schulze T, Brack W (2017) Environ. Sci. Technol. 51:1830-1839, DOI:10.1021/acs.est.6b05468. Mutagenicity in surface waters - synergistic effects of carboline alkaloids and aromatic amines
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: INTERNAL_ID 81

CH$NAME: Metoprolol CH$NAME: 1-[4-(2-Methoxyethyl)phenoxy]-3-(propan-2-ylamino)propan-2-ol CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C15H25NO3 CH$EXACT_MASS: 267.1834 CH$SMILES: CC(C)NCC(COc1ccc(cc1)CCOC)O 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$LINK: CHEMSPIDER 4027
AC$INSTRUMENT: LTQ Orbitrap XL 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 % (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 30000 AC$CHROMATOGRAPHY: COLUMN_NAME Accucore PhenylHexyl 2.6um, 3x150mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 90/10 at 3.2 min, 5/95 at 21 min, 5/95 at 41 min, 90/10 at 50 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 18.215 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 268.1901 MS$FOCUSED_ION: PRECURSOR_M/Z 268.1907 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.5.0
PK$SPLASH: splash10-014i-0970000000-4f739e8bcc52ce610e31 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 98.0965 C6H12N+ 1 98.0964 0.42 116.107 C6H14NO+ 1 116.107 0.2 121.0648 C8H9O+ 1 121.0648 0.02 131.0857 C10H11+ 1 131.0855 0.95 133.0648 C9H9O+ 1 133.0648 0 159.0804 C11H11O+ 1 159.0804 -0.1 161.0961 C11H13O+ 1 161.0961 -0.21 163.1118 C11H15O+ 1 163.1117 0.23 165.091 C10H13O2+ 1 165.091 0.15 176.107 C11H14NO+ 1 176.107 0.29 177.091 C11H13O2+ 1 177.091 0.24 191.1067 C12H15O2+ 1 191.1067 0.36 194.1176 C11H16NO2+ 1 194.1176 0 218.154 C14H20NO+ 1 218.1539 0.29 226.1438 C12H20NO3+ 1 226.1438 0.24 250.1802 C15H24NO2+ 1 250.1802 0.19 268.1907 C15H26NO3+ 1 268.1907 -0.17 PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 98.0965 115813.2 72 116.107 700791.6 441 121.0648 145564.8 91 131.0857 24062.9 15 133.0648 83593.1 52 159.0804 326336 205 161.0961 71675 45 163.1118 27107.9 17 165.091 33318.2 20 176.107 156730.3 98 177.091 73158.2 46 191.1067 863640.4 543 194.1176 130196.9 81 218.154 403444.3 253 226.1438 243769.4 153 250.1802 107594.5 67 268.1907 1586945.2 999 //