ACCESSION: MSBNK-BAFG-CSL2311109973
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$SPLASH: splash10-0ab9-4912000000-bfdc4801a8f27bb4fd9b
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
  43.0327 1 10
  44.058 1.9 20
  56.059 25.8 280
  58.074 5.8 63
  67.0611 2.8 30
  72.0872 40.2 436
  74.0661 42.9 466
  77.0442 6.6 71
  79.06 7 76
  81.0759 2.6 28
  84.0856 5.3 57
  86.0654 1.5 16
  91.0587 23.5 255
  93.0742 6 65
  98.1005 36.9 401
  100.1161 3 32
  103.0583 9.6 104
  104.0659 1.7 18
  105.0731 20.1 218
  107.0518 2.9 31
  107.0884 1.7 18
  110.0991 3.4 36
  115.0563 6.4 69
  116.0657 3.3 35
  116.1099 58.7 638
  117.0721 6 65
  119.0516 1.1 11
  119.0873 4 43
  121.0671 43.1 468
  127.0562 1.6 17
  128.0636 5.3 57
  128.1104 1.1 11
  129.0714 6.9 75
  131.051 2.8 30
  131.0869 9.4 102
  133.0657 29.4 319
  133.0987 1.1 11
  135.0806 3.8 41
  141.0713 6 65
  142.0779 1.8 19
  143.0873 4 43
  144.0568 6.3 68
  145.0664 3.5 38
  146.0745 1.5 16
  147.0816 7.8 84
  148.0759 4.6 50
  149.0609 1.2 13
  151.0757 5 54
  157.0655 2.6 28
  157.1019 1.5 16
  158.0713 2.2 23
  159.0805 22.2 241
  161.0965 21.2 230
  163.0769 2.4 26
  163.1128 1.6 17
  165.0875 1.6 17
  169.0658 1.4 15
  171.0804 3.9 42
  172.0871 1.6 17
  173.0969 1.3 14
  175.0751 3 32
  175.1114 5.7 61
  176.1071 4.5 48
  177.0909 20.4 221
  184.0858 1.8 19
  185.0946 3.2 34
  187.1126 2.9 31
  189.0923 4.4 47
  194.1171 2.7 29
  201.1275 2 21
  203.1069 3 32
  205.1222 2.5 27
  212.128 5.4 58
  213.1261 3.5 38
  218.1524 4.1 44
  219.1419 1.4 15
  224.1276 1.7 18
  231.1368 8.6 93
  236.1651 3.6 39
  254.1747 4.5 48
  266.1737 8.7 94
  290.2123 4.4 47
  307.2502 1.5 16
  308.2205 91.9 999
//