ACCESSION: MSBNK-Waters-WA001969
RECORD_TITLE: Betaxolol; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-06di-0901000000-7bbba3bb0ac7c149850c
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  100 20 20
  103 27 27
  105 188 188
  107 59 59
  110 71 71
  113 8 8
  114 8 8
  115 20 20
  116 999 999
  117 94 94
  118 8 8
  119 74 74
  121 513 513
  122 35 35
  128 43 43
  129 55 55
  131 125 125
  132 8 8
  133 309 309
  134 24 24
  135 43 43
  141 24 24
  143 35 35
  144 43 43
  145 59 59
  146 12 12
  147 74 74
  148 27 27
  149 12 12
  151 63 63
  152 8 8
  157 24 24
  159 219 219
  160 20 20
  161 149 149
  162 20 20
  163 27 27
  165 16 16
  169 8 8
  170 8 8
  171 27 27
  172 16 16
  173 8 8
  174 8 8
  175 43 43
  176 20 20
  177 165 165
  178 16 16
  183 8 8
  184 8 8
  185 24 24
  187 20 20
  189 31 31
  194 8 8
  201 8 8
  203 16 16
  205 8 8
  212 31 31
  213 16 16
  218 12 12
  231 31 31
  236 8 8
  254 20 20
  266 27 27
  308 556 556
  309 98 98
  310 8 8
  330 12 12
//