ACCESSION: MSBNK-BAFG-CSL23111018456
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; 50 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Bisoprolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₃₁NO₄
CH$EXACT_MASS: 325.2253
CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)COCCOC(C)C)O
CH$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$LINK: CAS 66722-44-9
CH$LINK: INCHIKEY VHYCDWMUTMEGQY-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.01 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 326.2326
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0ab9-9500000000-0fa4e7690b6c5d177b55
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  30.0334 17.2 85
  39.0224 3.5 17
  41.0382 14.4 71
  43.0538 17.9 88
  44.0487 4.4 21
  45.0332 49.6 245
  56.0491 127.9 632
  58.064 14 69
  63.0217 5.4 26
  65.0376 3.7 18
  72.0797 53.4 264
  73.028 2.4 11
  74.0591 202 999
  75.0426 5 24
  77.0374 19.3 95
  79.053 23 113
  84.0792 6.8 33
  89.0373 77.6 383
  91.0528 73.4 363
  98.0948 23.9 118
  100.1113 7.4 36
  103.0529 6.5 32
  105.0682 35.2 174
  107.0479 157.8 780
  115.0524 9.4 46
  116.106 67.6 334
  117.0676 9 44
  119.0473 36.7 181
  119.0838 3.8 18
  121.0633 27.4 135
  133.0633 56.8 280
  134.0586 4.3 21
  137.058 4 19
  145.0627 21.1 104
  147.0789 13.1 64
  162.0892 4.4 21
//