ACCESSION: MSBNK-BAFG-CSL23111018461
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-06vu-9100000000-b6bd6feb71d311a29216
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  30.0334 11 164
  31.0174 0.7 10
  37.0071 2.6 38
  38.0024 1.3 19
  38.015 2 29
  39.0222 12.8 191
  41.038 18.6 278
  42.0334 1.1 16
  43.0166 1.2 17
  43.0538 8.8 131
  44.049 2.5 37
  45.0327 20.4 305
  50.0137 0.7 10
  51.0218 6.4 95
  53.0382 0.8 11
  55.018 2 29
  56.0489 24.5 366
  57.0329 0.9 13
  58.0642 4.4 65
  59.9979 0.8 11
  61.0056 5.3 79
  62.0141 10.6 158
  63.0221 55 823
  65.0377 17.6 263
  74.059 7.5 112
  77.0377 66.7 999
  78.0448 5 74
  79.0532 13.5 202
  81.0331 0.9 13
  89.0371 61.1 915
  90.0445 1.4 20
  91.0529 22.9 342
  95.0479 1 14
  103.0529 2.8 41
  104.0599 0.8 11
  105.0437 2.4 35
  105.0681 1.3 19
  107.0476 40.2 602
  115.0525 7.9 118
  116.0608 0.8 11
  121.0635 1.7 25
  128.061 0.9 13
//