MassBank Record: TUE00532



 Metoprolol; LC-ESI-QTOF; MS2; CE: 20.0V; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: TUE00532
RECORD_TITLE: Metoprolol; LC-ESI-QTOF; MS2; CE: 20.0V; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V AC$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$SPLASH: splash10-00xr-9830000000-19e036f6e7d1698645ad PK$NUM_PEAK: 42 PK$PEAK: m/z int. rel.int. 43.0173 3635 41 43.0538 3129 35 44.0491 2878 32 45.0332 495 6 56.0494 37307 419 58.0652 7670 86 60.0808 2352 26 72.0808 69070 776 74.0602 69883 785 77.0386 917 10 84.0806 1263 14 86.0962 2069 23 91.0542 2092 23 98.0964 46380 521 100.1122 527 6 103.0543 1846 21 105.0698 3281 37 116.1070 65388 734 117.0698 807 9 119.0854 862 10 121.0647 31307 352 129.0700 569 6 131.0854 5299 60 133.0646 24288 273 135.0805 2797 31 141.0699 1978 22 144.0565 1454 16 147.0805 3361 38 148.0755 5066 57 159.0804 31588 355 161.0959 2079 23 163.1113 1690 19 165.0911 8452 95 176.1070 10948 123 177.0908 6682 75 179.1068 1871 21 191.1067 30267 340 194.1177 5540 62 218.1541 6015 68 226.1441 7741 87 250.1807 2210 25 268.1911 88968 999 //