ACCESSION: MSBNK-Keio_Univ-KO004216
RECORD_TITLE: Timolol; LC-ESI-QQ; MS2; CE:10 V; [M+H]+
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, Institute for Advanced Biosciences, Keio Univ.
LICENSE: CC BY-NC-SA
COMMENT: KEIO_ID T098

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$LINK: KEGG C07683
CH$LINK: PUBCHEM SID:9885
CH$LINK: INCHIKEY BLJRIMJGRPQVNF-JTQLQIEISA-N
CH$LINK: COMPTOX DTXSID4023674

AC$INSTRUMENT: API3000, Applied Biosystems
AC$INSTRUMENT_TYPE: LC-ESI-QQ
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 V

MS$FOCUSED_ION: PRECURSOR_M/Z 317
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+

PK$SPLASH: splash10-014i-0009000000-d71d621ed511e13fd0fc
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  74.000 94059.5 1
  74.300 14851.5 1
  101.800 24752.5 1
  113.200 34653.5 1
  120.900 29703.0 1
  129.900 272277.5 1
  143.200 24752.5 1
  160.600 14851.5 1
  164.800 19802.0 1
  171.300 14851.5 1
  173.300 14851.5 1
  175.000 99010.0 1
  182.900 500000.5 1
  187.300 29703.0 1
  187.900 435644.0 1
  197.400 99010.0 1
  201.000 118812.0 1
  208.800 29703.0 1
  212.800 39604.0 1
  221.400 24752.5 1
  227.400 34653.5 1
  231.600 29703.0 1
  235.100 29703.0 1
  241.100 415842.0 1
  243.300 158416.0 1
  244.300 2262378.5 2
  252.900 24752.5 1
  257.300 500000.5 1
  259.100 19802.0 1
  261.200 17415859.0 12
  273.400 44554.5 1
  282.600 24752.5 1
  285.400 168317.0 1
  299.500 361386.5 1
  300.700 183168.5 1
  317.500 1412620224.5 999
  318.500 89109.0 1
  487.800 39604.0 1
  533.300 29703.0 1
//