ACCESSION: MSBNK-BAFG-CSL2311109968
RECORD_TITLE: Betaxolol; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-05fr-4900000000-edbc166030d3d104be15
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  43.0295 1.8 30
  44.0648 1.3 21
  55.0299 0.8 13
  56.0587 31.4 528
  58.0734 5.9 99
  67.0614 3.4 57
  70.0723 0.8 13
  72.0873 47.3 795
  74.0661 53.4 898
  77.0439 5.8 97
  79.0592 6.6 111
  81.0756 3.7 62
  84.0859 6.4 107
  86.0651 2.5 42
  91.0583 23 386
  93.0738 7.7 129
  95.0519 0.9 15
  98.1007 43.6 733
  100.1161 5.4 90
  103.0571 7.7 129
  104.0646 1.8 30
  105.0732 25.3 425
  107.0522 3.8 63
  107.088 2.7 45
  109.0713 0.7 11
  110.0997 4.8 80
  115.057 5.1 85
  116.065 2.7 45
  116.1099 57.9 973
  117.0723 8.9 149
  119.052 2.2 37
  119.0877 7.6 127
  120.0595 0.7 11
  121.0673 59.4 999
  127.0574 1.5 25
  128.0647 6.1 102
  128.1083 1 16
  129.0719 8 134
  130.0793 0.9 15
  131.0508 2.5 42
  131.0869 14.4 242
  132.0572 0.9 15
  133.0666 42 706
  133.1017 1.9 31
  135.082 5.5 92
  141.0711 7.7 129
  142.0775 2.3 38
  143.0877 4.8 80
  144.0586 7.1 119
  144.0999 1 16
  145.0652 6.9 116
  146.0746 2.1 35
  147.0824 11.5 193
  148.0769 7 117
  149.0648 1.4 23
  151.0752 6.4 107
  153.0697 0.7 11
  154.0797 1 16
  155.0873 0.8 13
  157.0652 2.4 40
  157.1012 2 33
  158.0732 2.3 38
  159.081 29.4 494
  161.0968 18.3 307
  163.0756 2.3 38
  163.1138 1.7 28
  165.0913 2.3 38
  167.0866 0.9 15
  169.0655 1.2 20
  169.1014 0.6 10
  170.0747 0.8 13
  171.0816 5.3 89
  172.0897 2.5 42
  173.0957 1.4 23
  175.077 2.4 40
  175.1122 4.7 79
  176.1057 3.6 60
  177.0909 16.7 280
  183.0791 1.2 20
  184.089 1.6 26
  185.0974 3.3 55
  187.111 2.3 38
  189.0922 3.8 63
  194.1248 0.6 10
  201.1271 1.8 30
  203.1099 2.7 45
  205.1206 0.9 15
  212.1261 4.3 72
  213.1256 1.2 20
  218.155 1.4 23
  219.1385 1.1 18
  231.1374 2.3 38
  254.177 0.8 13
  266.17 1.8 30
  290.2166 1.1 18
  308.2213 14.7 247
//