ACCESSION: MSBNK-BAFG-CSL2311109965
RECORD_TITLE: Betaxolol; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-05dl-8900000000-b31d06d1bd0aa94ccb19
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  42.047 0.8 20
  43.0292 0.9 23
  44.062 0.9 23
  55.0253 0.5 12
  56.0587 31.1 796
  57.0422 0.6 15
  58.0746 6.9 176
  65.0463 1.9 48
  67.0613 3.2 81
  70.0721 0.5 12
  72.0875 11 281
  74.0663 15 384
  77.0445 27.5 704
  78.0503 0.7 17
  79.0596 14.7 376
  81.0743 1.5 38
  84.0849 3 76
  86.0668 0.5 12
  89.0431 0.6 15
  91.0587 39 999
  93.0737 6.3 161
  95.0523 0.4 10
  98.0998 3 76
  100.1149 4 102
  102.0504 0.6 15
  103.0579 23 589
  104.0656 3.6 92
  105.048 0.5 12
  105.0734 21 537
  107.0521 2.8 71
  107.0887 0.5 12
  115.0564 15.4 394
  116.0641 5.6 143
  116.1085 3.4 87
  117.0723 6.7 171
  119.0515 0.7 17
  119.0871 1.6 40
  120.0616 1.2 30
  121.067 16.3 417
  127.0553 4.1 105
  128.0633 11.5 294
  129.0726 6.7 171
  130.079 0.9 23
  131.0516 3.5 89
  131.0878 2.8 71
  132.061 1.2 30
  133.0672 9.2 235
  135.0819 0.4 10
  141.0706 7 179
  142.0772 1.8 46
  143.0863 0.6 15
  144.0598 5.8 148
  145.0664 2.7 69
  146.0738 1 25
  147.0813 1.6 40
  148.0764 1.7 43
  149.0713 0.5 12
  151.0775 0.7 17
  152.0607 0.8 20
  153.07 1.6 40
  155.0848 1 25
  157.0655 2 51
  158.0741 0.9 23
  159.0802 1.6 40
  161.0968 0.7 17
  165.0696 0.5 12
  169.0658 0.8 20
  171.0823 1 25
  183.0829 0.5 12
//