ACCESSION: MSBNK-Waters-WA001968
RECORD_TITLE: Betaxolol; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Betaxolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₈H₂₉NO₃
CH$EXACT_MASS: 307.21474
CH$SMILES: CC(C)NCC(O)COc(c1)ccc(CCOCC(C2)C2)c1
CH$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
CH$LINK: COMPTOX DTXSID2022674

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 13.660 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0avi-0900000000-96c59123bf383535f288
PK$NUM_PEAK: 69
PK$PEAK: m/z int. rel.int.
  100 98 98
  101 8 8
  103 353 353
  104 106 106
  105 999 999
  106 47 47
  107 200 200
  109 16 16
  110 51 51
  113 16 16
  115 239 239
  116 631 631
  117 251 251
  118 239 239
  119 172 172
  121 968 968
  122 35 35
  123 8 8
  128 165 165
  129 200 200
  130 16 16
  131 262 262
  132 90 90
  133 517 517
  134 51 51
  135 47 47
  137 12 12
  141 121 121
  142 71 71
  143 39 39
  144 215 215
  145 125 125
  146 31 31
  147 110 110
  148 63 63
  149 20 20
  151 67 67
  153 8 8
  155 12 12
  156 8 8
  157 43 43
  158 27 27
  159 180 180
  160 24 24
  161 78 78
  162 20 20
  163 12 12
  168 8 8
  169 12 12
  170 8 8
  171 27 27
  172 16 16
  173 12 12
  174 20 20
  175 35 35
  176 12 12
  177 86 86
  184 12 12
  185 16 16
  187 8 8
  189 12 12
  190 8 8
  231 8 8
  240 12 12
  258 8 8
  308 635 635
  309 82 82
  310 8 8
  330 27 27
//