MassBank Record: TUE00192



 Bisoprolol; 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: TUE00192
RECORD_TITLE: Bisoprolol; 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$NAME: Bisoprolol CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 20.0V AC$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$FOCUSED_ION: PRECURSOR_M/Z 326.23259 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: REMOVE_PEAK abs.int. < 50 MS$DATA_PROCESSING: REMOVE_PEAK rel.int. < 5
PK$SPLASH: splash10-014i-5902000000-dae2a435db6b3ea664cd PK$NUM_PEAK: 17 PK$PEAK: m/z int. rel.int. 45.0332 11513 35 56.0494 23444 72 58.0652 3361 10 72.0809 45286 139 74.0603 101383 311 75.0442 5612 17 91.0542 5814 18 98.0964 31518 97 107.0491 7439 23 116.1071 325300 999 133.0646 6227 19 145.0647 5529 17 147.0806 10914 34 162.0911 7467 23 204.1384 10144 31 222.1489 4284 13 326.2331 99194 305 //