ACCESSION: MSBNK-BAFG-CSL2311109971
RECORD_TITLE: Betaxolol; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-056u-9700000000-4650ff8da009d65539fc
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  42.0495 0.5 12
  43.029 0.7 18
  44.0626 1.1 28
  55.0269 1 25
  56.0594 20.2 521
  58.0732 4.9 126
  67.0612 1.4 36
  70.0726 0.5 12
  72.0856 4.6 118
  74.0662 8.2 211
  77.0443 34.5 890
  78.0548 1.9 49
  79.0598 12.1 312
  81.0734 0.9 23
  84.0852 1.4 36
  89.0446 0.8 20
  91.0584 38.7 999
  93.075 3.6 92
  98.1019 1.3 33
  100.1164 1.9 49
  102.0517 1.4 36
  103.0578 19.9 513
  104.0645 3.2 82
  105.0366 0.5 12
  105.0731 11.3 291
  107.0538 1.5 38
  115.0572 17.5 451
  116.0638 4.5 116
  116.1097 1.1 28
  117.0733 3.5 90
  119.0517 0.7 18
  119.0866 0.8 20
  120.059 0.5 12
  121.0672 5.8 149
  127.0573 4.4 113
  128.0635 11.7 302
  129.0718 3.8 98
  130.0799 0.9 23
  131.0513 2.1 54
  131.084 0.9 23
  133.0669 2.3 59
  141.0718 5.4 139
  142.0806 0.6 15
  143.0853 0.6 15
  144.0578 3.1 80
  145.0664 1.4 36
  147.0805 0.5 12
  152.0622 0.4 10
  153.0707 0.8 20
  157.0655 1.4 36
  159.0816 0.8 20
  171.0829 0.4 10
//