ACCESSION: MSBNK-BAFG-CSL2311109974
RECORD_TITLE: Betaxolol; LC-ESI-QTOF; MS2; 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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$SPLASH: splash10-0a4i-3729000000-aec9f08d8fb03c3f6fb5
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  56.0587 21.5 29
  72.0874 83.4 112
  74.0664 74.7 100
  84.086 7.7 10
  91.0589 10 13
  98.1006 105.1 141
  105.0728 10.4 14
  110.0993 9.2 12
  116.1103 204.6 276
  121.068 64 86
  131.0882 10.2 13
  133.0673 45.8 61
  135.0818 7.9 10
  147.0821 12.1 16
  151.0769 11.4 15
  159.0821 52.4 70
  161.0979 68.6 92
  171.0807 9.1 12
  175.1134 12.5 16
  176.1088 15.1 20
  177.0919 71.3 96
  185.0974 9.1 12
  187.1124 9.8 13
  189.0915 14.2 19
  194.1185 10.8 14
  203.1076 9.5 12
  205.1237 8.9 12
  212.1288 22.5 30
  213.1288 12 16
  218.1547 17 22
  224.129 7.8 10
  231.1381 34 45
  236.1653 8.7 11
  254.1766 17.2 23
  266.1756 33.6 45
  290.2119 14.1 19
  308.2217 739.6 999
//