MassBank Record: TUE00193



 Bisoprolol; 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: TUE00193
RECORD_TITLE: Bisoprolol; 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$NAME: Bisoprolol CH$COMPOUND_CLASS: N/A CH$FORMULA: C18H31NO4 CH$EXACT_MASS: 325.22531 CH$SMILES: CC(C)NCC(COc1ccc(cc1)COCCOC(C)C)O CH$IUPAC: InChI=1S/C18H31NO4/c1-14(2)19-11-17(20)13-23-18-7-5-16(6-8-18)12-21-9-10-22-15(3)4/h5-8,14-15,17,19-20H,9-13H2,1-4H3 CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2312
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$FOCUSED_ION: PRECURSOR_M/Z 326.23259 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-05fr-9200000000-1cce569461a677bb6467 PK$NUM_PEAK: 30 PK$PEAK: m/z int. rel.int. 41.0381 3344 37 43.0538 11767 130 44.0492 2720 30 45.0333 28887 320 56.0495 90293 999 57.0337 1169 13 58.0653 7982 88 72.0808 30978 343 73.0282 623 7 74.0602 89760 993 75.0443 1964 22 77.0386 1661 18 79.0542 4426 49 84.0806 2158 24 89.0387 13491 149 91.0542 12738 141 98.0963 10360 115 100.1119 2164 24 105.0698 7904 87 107.0492 25973 287 115.0541 818 9 116.1069 21434 237 117.0693 1431 16 119.0490 8855 98 119.0847 1164 13 121.0645 4837 54 133.0647 11575 128 145.0647 3919 43 147.0804 2793 31 162.0913 708 8 //