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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)

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 (Level 1)

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
CH$LINK: COMPTOX DTXSID6022682
CH$LINK: PUBCHEM CID:2405

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
//

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