ACCESSION: MSBNK-BAFG-CSL23111018466
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-03di-9000000000-e9899f0b7ff98e7ee306
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  30.0336 5.3 139
  35.999 1.1 28
  37.0068 4.6 120
  38.0018 1.8 47
  38.0144 3.4 89
  39.0223 20.6 541
  41.0379 10.9 286
  42.0089 0.4 10
  42.0329 1.5 39
  43.0174 1.3 34
  43.0409 0.4 10
  43.0532 1.4 36
  44.0484 1.1 28
  45.033 4.8 126
  49.0076 0.5 13
  50.0148 4.2 110
  51.0223 13.8 362
  52.0304 0.5 13
  53.0129 0.6 15
  53.0377 1.2 31
  55.0173 0.9 23
  56.0489 1.7 44
  58.064 0.9 23
  59.9979 1.9 49
  61.0062 8.1 212
  62.0142 18.4 483
  63.022 38 999
  65.0371 5.1 134
  74.0129 0.5 13
  75.0215 0.5 13
  77.0375 20.4 536
  78.0441 1.2 31
  79.0536 0.7 18
  89.037 7.7 202
  91.0526 1.7 44
  105.0407 0.6 15
  107.0482 1.3 34
  115.0522 1.4 36
//