ACCESSION: MSBNK-Waters-WA000626
RECORD_TITLE: Timolol; 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$NAME: Timolol
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₃H₂₄N₄O₃S
CH$EXACT_MASS: 316.15691
CH$SMILES: OC(CNC(C)(C)C)COc(n2)c(ns2)N(C1)CCOC1
CH$IUPAC: InChI=1S/C13H24N4O3S/c1-13(2,3)14-8-10(18)9-20-12-11(15-21-16-12)17-4-6-19-7-5-17/h10,14,18H,4-9H2,1-3H3/t10-/m0/s1
CH$LINK: CAS 29023-48-1
CH$LINK: INCHIKEY BLJRIMJGRPQVNF-JTQLQIEISA-N
CH$LINK: COMPTOX DTXSID4023674

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 11.580 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$SPLASH: splash10-000f-0950000000-c04eba6c5c1f4bd0d344
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  101 16 16
  103 55 55
  112 12 12
  113 215 215
  114 16 16
  115 27 27
  116 24 24
  118 12 12
  120 20 20
  127 12 12
  128 12 12
  130 43 43
  131 12 12
  132 16 16
  144 407 407
  145 137 137
  146 12 12
  154 16 16
  158 31 31
  159 47 47
  161 8 8
  167 20 20
  170 12 12
  172 67 67
  174 12 12
  180 8 8
  186 12 12
  188 999 999
  189 63 63
  190 74 74
  198 16 16
  200 71 71
  202 8 8
  210 8 8
  211 8 8
  214 12 12
  218 12 12
  229 8 8
  243 55 55
  244 756 756
  245 71 71
  246 47 47
  261 298 298
  262 20 20
  263 8 8
  264 8 8
  276 8 8
  283 8 8
  287 12 12
  317 67 67
  318 16 16
  319 8 8
//