ACCESSION: MSBNK-BAFG-CSL2311109979
RECORD_TITLE: Betaxolol; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-05fr-6900000000-f07889920c8074cd4965
PK$NUM_PEAK: 79
PK$PEAK: m/z int. rel.int.
  43.0304 2.4 66
  44.0607 1.1 30
  55.0245 0.5 13
  55.0316 0.7 19
  56.059 33.1 915
  57.0419 0.6 16
  58.0735 4.8 132
  65.0459 1.1 30
  67.0615 3.8 105
  70.0719 0.5 13
  72.0873 22.7 628
  74.0661 33.2 918
  77.0441 14.5 401
  78.0561 0.6 16
  79.0597 11.8 326
  81.0751 2.7 74
  84.0851 5.4 149
  86.0645 1.1 30
  91.059 34.7 960
  93.0744 9.4 260
  98.1001 12.2 337
  100.1154 5.5 152
  103.0576 17 470
  104.0675 3.2 88
  105.0355 0.5 13
  105.0734 31.1 860
  107.0532 3.2 88
  107.0895 1.2 33
  109.0659 0.5 13
  110.0988 1.3 35
  115.0568 8.7 240
  116.0643 2.9 80
  116.1096 15.8 437
  117.0718 8.6 237
  119.0512 1.5 41
  119.0882 4.1 113
  120.06 1.1 30
  121.0672 36.1 999
  127.0572 3.2 88
  128.064 9.6 265
  129.0711 8.1 224
  130.0794 1.7 47
  131.0518 3.2 88
  131.0871 8.9 246
  132.0593 1.3 35
  133.0667 24.5 677
  135.0819 1.7 47
  141.0718 7.2 199
  142.0792 2.5 69
  143.0845 1.3 35
  144.0581 7.4 204
  144.0918 0.6 16
  145.0658 3.4 94
  146.0613 0.5 13
  146.0732 1.2 33
  147.0812 5.1 141
  148.0762 4.2 116
  149.0646 0.9 24
  151.0757 1.5 41
  152.0621 0.5 13
  153.0713 0.9 24
  154.0772 0.9 24
  155.0868 1.2 33
  157.0674 2.9 80
  157.1018 0.7 19
  158.0741 2.3 63
  159.0815 7.7 213
  161.095 2.9 80
  165.0668 0.4 11
  167.0887 0.6 16
  169.0635 1.2 33
  170.0729 0.6 16
  171.0822 2.1 58
  172.0905 1.9 52
  175.0812 0.4 11
  175.1138 0.8 22
  177.0951 2.5 69
  183.0829 1.3 35
  185.0982 0.6 16
//