ACCESSION: MSBNK-BAFG-CSL2311109967
RECORD_TITLE: Betaxolol; 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$NAME: Betaxolol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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 7.064 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$SPLASH: splash10-004l-9600000000-12c19a215e6ee93c300c
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  42.0431 0.5 13
  43.0297 0.4 11
  44.0612 1.5 41
  55.0258 0.4 11
  56.0585 14.5 401
  58.0742 4.9 135
  72.0882 3.1 85
  74.0661 4.2 116
  77.0445 36.1 999
  78.0512 2.3 63
  79.0603 7.8 215
  84.0852 1.2 33
  89.0447 1.4 38
  91.0589 26.5 733
  93.0753 1.4 38
  94.045 0.6 16
  98.0984 0.7 19
  100.1156 1 27
  102.0505 1.9 52
  103.0579 13.4 370
  104.065 1.4 38
  105.0438 0.7 19
  105.0744 4.5 124
  107.0525 1.4 38
  115.057 19.6 542
  116.0646 3 83
  116.1102 0.5 13
  117.0704 1.4 38
  119.0512 0.6 16
  121.0672 2.5 69
  126.0514 0.6 16
  127.0567 4 110
  128.0645 10 276
  129.072 2.6 71
  131.0504 1.7 47
  132.0578 0.6 16
  133.0658 0.8 22
  141.0719 4.6 127
  142.0813 0.7 19
  144.059 1.5 41
  145.0646 0.6 16
  152.0668 0.7 19
  153.0776 0.5 13
  157.0678 0.5 13
//