MassBank Record: TUE00533



 Metoprolol; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00533
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; CE: 40.0V; [M+H]+
DATE: 2015.11.27
AUTHORS: Lege S, Zwiener C, Environmental Analytical Chemistry (EAC), University of Tuebingen
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015, Environmental Analytical Chemistry (EAC), University of Tuebingen, Germany
COMMENT: CONFIDENCE reference standard

CH$NAME: Metoprolol CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H25NO3 CH$EXACT_MASS: 267.18344 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$LINK: INCHIKEY IUBSYMUCCVWXPE-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 4027
AC$INSTRUMENT: 6550 Q-TOF (Agilent Technologies) AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 40.0V AC$MASS_SPECTROMETRY: RESOLUTION 12000 (m/z 120) - 26000 (m/z 1000) AC$CHROMATOGRAPHY: COLUMN_NAME Flow injection AC$CHROMATOGRAPHY: SOLVENT A AcN:H2O (50:50) + 0.1 % Acetic acid + 1mM Ammoniumacetate
MS$FOCUSED_ION: PRECURSOR_M/Z 268.19072 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-0ab9-9500000000-a0c8de4980f1bd246201 PK$NUM_PEAK: 40 PK$PEAK: m/z int. rel.int. 41.0381 5113 75 43.0174 4271 63 43.0538 16032 235 44.0491 2469 36 45.0332 3796 56 55.0178 3862 57 56.0495 68199 999 57.0335 1888 28 58.0653 9620 141 65.0390 485 7 72.0808 17229 252 74.0602 32207 472 77.0387 14886 218 79.0543 12395 182 84.0808 2322 34 91.0542 19329 283 93.0698 5819 85 98.0963 3845 56 100.1121 2198 32 103.0543 31627 463 104.0614 852 12 105.0698 22501 330 107.0492 877 13 115.0540 4441 65 116.0620 3742 55 116.1069 4228 62 117.0699 1583 23 119.0852 1079 16 120.0566 1342 20 121.0647 18167 266 129.0698 2465 36 131.0492 1399 20 131.0854 3233 47 133.0646 16401 240 135.0805 4769 70 141.0697 2448 36 144.0568 4364 64 147.0805 891 13 148.0756 3487 51 159.0804 2408 35 //