ACCESSION: MSBNK-BAFG-CSL23111018464
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-014i-4902000000-7091c6f2cd1089ea8656
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  45.0329 23.5 17
  56.0489 74.5 56
  72.08 147.4 111
  74.0593 455.3 343
  75.0428 26.8 20
  91.0528 36 27
  98.0953 155.4 117
  107.0481 73.7 55
  116.1059 1325.8 999
  119.0475 34.7 26
  121.0631 19.7 14
  133.0632 61.4 46
  145.063 46.7 35
  147.0788 94.2 70
  162.0896 71.8 54
  163.0737 27.7 20
  204.1368 66 49
  222.1475 20.5 15
  326.2316 472.5 356
//