ACCESSION: MSBNK-BAFG-CSL23111018463
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-03dr-9000000000-95d6474ffda65cb94ede
PK$NUM_PEAK: 36
PK$PEAK: m/z int. rel.int.
  30.0335 6.3 196
  31.0174 0.4 12
  35.9987 1.2 37
  37.0067 6.4 199
  38.0016 1.6 49
  38.0141 4.6 143
  39.0226 23.8 740
  41.0383 8.5 264
  42.0107 0.4 12
  42.0334 2.2 68
  43.0174 1.4 43
  43.0536 0.7 21
  44.0492 1.2 37
  45.0331 2.9 90
  49.0059 0.6 18
  50.0146 4.4 136
  51.0224 14.6 454
  53.0144 0.4 12
  53.038 1.2 37
  55.0173 0.6 18
  56.0488 1.2 37
  58.0646 0.7 21
  59.9986 1.4 43
  61.0064 8.8 273
  62.0141 19.3 600
  63.0221 32.1 999
  65.0378 2.7 84
  74.0145 0.5 15
  75.0219 0.5 15
  77.0373 12 373
  78.0448 0.8 24
  79.0538 0.5 15
  89.0371 4.3 133
  91.0538 0.8 24
  107.0482 0.6 18
  115.0521 1.1 34
//