ACCESSION: MSBNK-BAFG-CSL23111018455
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0a4r-9200000000-6d93dbd6e19586abfcdf
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  30.0334 12.2 126
  39.0223 8.5 88
  41.0382 18.7 194
  42.0338 1.6 16
  43.0537 11.8 122
  44.0483 3.3 34
  45.0328 26.6 276
  51.0222 2.6 27
  55.0172 1.1 11
  56.0487 50.6 526
  57.033 1.4 14
  58.0641 6.3 65
  61.0067 2.5 26
  62.0138 5.4 56
  63.0218 24.9 259
  65.0373 11.9 123
  72.0799 6 62
  74.0592 35.2 366
  77.0376 48.6 505
  78.0451 2.5 26
  79.0531 22 228
  84.079 1.8 18
  89.0371 80.1 833
  91.0528 49.2 511
  98.0953 1 10
  100.1096 1.3 13
  103.0525 5.5 57
  105.0443 1.7 17
  105.0679 8.5 88
  107.0476 96 999
  115.0527 9.3 96
  116.0604 1.2 12
  116.1041 1.2 12
  117.0685 1.6 16
  119.0463 3.3 34
  121.0631 4.1 42
  127.0523 1.1 11
  128.0609 1 10
  133.062 3 31
  145.0615 1.6 16
//