ACCESSION: MSBNK-BAFG-CSL23111018457
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-0600-9800000000-4b24b43600af9941ac3c
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  30.0335 10.3 38
  41.0386 5.6 20
  43.0538 8.1 30
  45.0331 27.4 102
  56.0492 90 336
  58.0645 8.5 31
  72.08 67.7 253
  74.0594 224.4 839
  75.0426 9.7 36
  77.0374 7.5 28
  79.053 9.5 35
  84.0797 4.2 15
  89.0374 30.1 112
  91.053 36.9 138
  98.0954 55.9 209
  100.1112 5.6 20
  105.068 19.4 72
  107.0481 87.1 326
  115.0535 3.5 13
  116.106 266.9 999
  117.0687 5.6 20
  119.0479 31.7 118
  119.084 3.5 13
  121.0639 17.2 64
  133.0634 56.4 211
  137.0578 3.1 11
  145.0628 23.8 89
  147.0787 32.3 120
  162.0894 19.5 72
  163.0742 9.3 34
  204.138 8 29
  222.1466 3.5 13
  326.2313 62.3 233
//