ACCESSION: MSBNK-Waters-WA001970
RECORD_TITLE: Betaxolol; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0aor-0918000000-990279ed080676bfb227
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
  105 12 12
  110 16 16
  114 12 12
  116 705 705
  117 35 35
  119 8 8
  121 82 82
  128 8 8
  131 12 12
  133 47 47
  135 12 12
  143 8 8
  145 8 8
  147 16 16
  151 16 16
  157 8 8
  159 67 67
  161 98 98
  162 12 12
  163 16 16
  171 12 12
  175 20 20
  176 16 16
  177 106 106
  178 8 8
  185 12 12
  187 12 12
  189 20 20
  194 12 12
  203 16 16
  205 12 12
  206 8 8
  212 20 20
  213 16 16
  218 20 20
  224 8 8
  231 47 47
  236 16 16
  254 27 27
  266 43 43
  290 16 16
  308 999 999
  309 274 274
  310 27 27
  330 12 12
//