ACCESSION: MSBNK-Waters-WA000625
RECORD_TITLE: Timolol; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-01ox-0900000000-24a103be1d975a122fbe
PK$NUM_PEAK: 70
PK$PEAK: m/z int. rel.int.
  100 110 110
  101 24 24
  102 27 27
  103 16 16
  104 27 27
  106 8 8
  107 8 8
  108 16 16
  109 39 39
  110 8 8
  111 20 20
  113 572 572
  114 63 63
  115 8 8
  116 24 24
  118 39 39
  124 24 24
  126 27 27
  127 78 78
  128 43 43
  129 16 16
  130 67 67
  131 8 8
  134 8 8
  135 8 8
  137 12 12
  140 8 8
  141 12 12
  144 999 999
  145 223 223
  146 35 35
  149 24 24
  153 16 16
  154 55 55
  156 20 20
  158 31 31
  159 43 43
  160 16 16
  162 8 8
  165 12 12
  167 16 16
  168 20 20
  169 8 8
  170 43 43
  172 51 51
  173 16 16
  174 8 8
  180 12 12
  182 8 8
  185 12 12
  186 35 35
  188 533 533
  189 31 31
  190 51 51
  191 12 12
  195 8 8
  198 8 8
  200 27 27
  205 16 16
  210 8 8
  219 8 8
  221 8 8
  224 8 8
  228 12 12
  244 129 129
  245 20 20
  247 8 8
  261 12 12
  317 67 67
  345 8 8
//