ACCESSION: MSBNK-Waters-WA000624
RECORD_TITLE: Timolol; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Timolol
CH$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 90 V

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

PK$SPLASH: splash10-01ox-0900000000-f0d5a442274cb28b99ec
PK$NUM_PEAK: 67
PK$PEAK: m/z int. rel.int.
  100 78 78
  101 157 157
  102 59 59
  103 31 31
  108 16 16
  110 8 8
  111 35 35
  113 740 740
  115 24 24
  117 51 51
  119 20 20
  123 24 24
  125 20 20
  126 20 20
  127 110 110
  128 82 82
  129 31 31
  130 55 55
  132 12 12
  133 12 12
  136 16 16
  138 12 12
  139 16 16
  140 20 20
  141 16 16
  144 999 999
  145 168 168
  146 74 74
  154 31 31
  155 16 16
  157 12 12
  158 51 51
  159 20 20
  160 20 20
  161 8 8
  167 27 27
  169 12 12
  170 24 24
  173 8 8
  177 8 8
  179 8 8
  182 12 12
  187 8 8
  188 141 141
  189 16 16
  190 12 12
  192 8 8
  194 8 8
  202 12 12
  213 16 16
  214 12 12
  217 8 8
  220 12 12
  225 12 12
  239 12 12
  241 8 8
  244 27 27
  245 8 8
  251 8 8
  265 12 12
  269 12 12
  285 12 12
  286 8 8
  317 94 94
  318 12 12
  319 12 12
  337 8 8
//