ACCESSION: MSBNK-BAFG-CSL2311109978
RECORD_TITLE: Betaxolol; LC-ESI-QTOF; MS2; 90 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$NAME: Betaxolol
CH$COMPOUND_CLASS: Pharmaceutical
CH$FORMULA: C₁₈H₂₉NO₃
CH$EXACT_MASS: 307.2147
CH$SMILES: CC(C)NCC(COC1=CC=C(C=C1)CCOCC2CC2)O
CH$IUPAC: InChI=1S/C18H29NO3/c1-14(2)19-11-17(20)13-22-18-7-5-15(6-8-18)9-10-21-12-16-3-4-16/h5-8,14,16-17,19-20H,3-4,9-13H2,1-2H3
CH$LINK: CAS 63659-18-7
CH$LINK: INCHIKEY NWIUTZDMDHAVTP-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 7.064 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 308.222
MS$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$SPLASH: splash10-004i-9600000000-3d63de7d2009b9ef98ad
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  42.0473 0.5 13
  44.0634 0.8 21
  56.0589 9.2 243
  58.0731 4 105
  65.0463 5.3 140
  72.087 2.2 58
  74.0654 2.5 66
  77.0445 37.8 999
  78.0517 2.4 63
  79.0594 5.5 145
  84.0864 1 26
  89.0421 2.1 55
  91.0581 19.5 515
  93.0731 0.9 23
  100.1126 0.5 13
  102.0503 2.3 60
  103.0572 9.8 259
  104.0647 1.3 34
  105.0723 2 52
  107.0493 1.3 34
  115.0564 19.3 510
  116.0633 2 52
  117.0734 1.2 31
  121.0639 1.1 29
  126.0492 0.4 10
  127.0552 4.1 108
  128.0639 9.1 240
  129.0718 1.3 34
  131.0515 1.4 37
  133.0629 0.5 13
  139.0508 0.6 15
  141.071 3.4 89
  144.0599 0.5 13
  145.0612 0.4 10
  152.0615 0.6 15
  157.0634 0.6 15
  165.0766 0.4 10
//