ACCESSION: MSBNK-BAFG-CSL23111018462
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-06vr-9000000000-f376350217d623a7e106
PK$NUM_PEAK: 35
PK$PEAK: m/z int. rel.int.
  30.0335 10.4 145
  37.0067 2.7 37
  38.0019 1.3 18
  38.0146 3.3 46
  39.0227 20.1 281
  41.038 17.9 250
  42.0328 1.4 19
  43.0168 1.9 26
  43.0534 8.5 119
  44.0485 2.2 30
  45.0329 18.1 253
  50.0145 1.4 19
  51.0224 10.9 152
  53.0378 1.5 21
  55.017 2.1 29
  56.0492 19.6 274
  58.0634 3.5 49
  59.9987 1.7 23
  61.0062 6.7 93
  62.0139 13.5 189
  63.0222 61.4 860
  65.038 15.2 212
  74.0588 3.6 50
  77.0378 71.3 999
  78.0449 3.8 53
  79.0532 9.7 135
  81.031 1.3 18
  89.0371 46.4 650
  90.0443 0.8 11
  91.0532 15.7 219
  95.0472 0.9 12
  103.0527 2.2 30
  105.0438 1.8 25
  107.0472 24 336
  115.0516 4.7 65
//