ACCESSION: MSBNK-BAFG-CSL23111018468
RECORD_TITLE: Bisoprolol; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0a73-9200000000-3ee0fa8e8b4a7b4a0f28
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  30.0336 11.1 165
  37.0073 1.9 28
  38.0016 1 14
  38.0155 2.1 31
  39.0222 10.3 153
  41.0382 17.7 264
  42.0329 1.2 17
  43.0174 1.6 23
  43.0538 9.5 141
  44.0486 3.1 46
  45.033 19.8 295
  51.0223 3.9 58
  55.0169 1.5 22
  56.0489 33.7 503
  57.0323 1.1 16
  58.0639 4.8 71
  59.9995 1 14
  61.0054 3.6 53
  62.0143 7.8 116
  63.022 36.5 545
  65.0381 16.5 246
  72.0789 1.3 19
  74.059 13.1 195
  77.0377 59 881
  78.0448 3.8 56
  79.0531 17.9 267
  81.0307 0.9 13
  84.0821 0.8 11
  89.0376 66.9 999
  90.0458 1.1 16
  91.0528 32.8 489
  95.0475 0.8 11
  103.0527 3.4 50
  104.0606 0.8 11
  105.0415 1.5 22
  105.068 3.5 52
  107.0479 63.1 942
  115.0534 8.2 122
  116.0615 0.7 10
  117.0657 0.9 13
  121.0645 2.3 34
  127.0522 0.7 10
  128.0612 1 14
  133.0682 0.9 13
//