ACCESSION: MSBNK-BAFG-CSL23111018459
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0a4i-9300000000-7e3ad02926693bd44829
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  30.0333 17.5 119
  39.0227 6.1 41
  41.0381 15.4 104
  42.0334 1.5 10
  43.0173 1.8 12
  43.0537 19.5 132
  44.0487 3.7 25
  45.0331 42.2 287
  56.0489 111 755
  57.0319 2.3 15
  58.0641 11.7 79
  61.0061 1.7 11
  62.0143 2.3 15
  63.0222 11.5 78
  65.0375 7.8 53
  72.0797 21.2 144
  73.0267 1.8 12
  74.0591 106.6 725
  75.0436 1.6 10
  77.0374 33.2 226
  78.0447 1.5 10
  79.0528 24.4 166
  84.0793 5.3 36
  89.0374 103 701
  91.053 68.6 467
  98.0945 6.1 41
  100.1103 5 34
  103.0524 7.6 51
  105.0685 26.4 179
  107.0478 146.7 999
  115.0529 11.3 76
  116.1054 15.4 104
  117.0679 6 40
  119.0472 13.5 91
  121.063 14.7 100
  133.0629 19 129
  134.0588 2.4 16
  145.0637 5.2 35
  147.0777 2.1 14
//