ACCESSION: MSBNK-BAFG-CSL23111018453
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-03g0-9000000000-9e3fff12eaba8395f931
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  30.0333 8.7 156
  35.9985 0.7 12
  37.0068 4.8 86
  38.0019 1.7 30
  38.0143 3.2 57
  39.0226 20.4 367
  41.0382 15.5 279
  42.0329 1.4 25
  43.0182 2.8 50
  43.041 0.6 10
  43.0537 5.1 91
  44.0489 2.1 37
  45.0327 9.9 178
  50.0138 2.2 39
  51.0224 14.5 261
  52.0291 0.6 10
  53.0379 1 18
  55.0164 2.1 37
  56.0488 8.8 158
  58.0644 2.5 45
  59.9981 1.7 30
  61.0061 8.4 151
  62.0141 16.7 301
  63.0219 55.4 999
  65.037 11.5 207
  74.0579 1.5 27
  77.0374 52 937
  78.0454 3.3 59
  79.0529 4.2 75
  81.0314 0.9 16
  89.0374 25 450
  91.0533 7.4 133
  95.05 0.8 14
  103.0521 1.1 19
  105.0439 1.2 21
  107.0478 11 198
  115.0525 3.4 61
//