ACCESSION: MSBNK-Keio_Univ-KO004217
RECORD_TITLE: Timolol; LC-ESI-QQ; MS2; CE:20 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 20 V

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

PK$SPLASH: splash10-02t9-0069000000-b1978af1db9940bfb5e5
PK$NUM_PEAK: 48
PK$PEAK: m/z int. rel.int.
  56.400 59406.0 1
  57.200 787129.5 1
  74.000 10594070.0 16
  80.500 14851.5 1
  85.900 138614.0 1
  99.800 39604.0 1
  103.700 14851.5 1
  104.900 34653.5 1
  112.000 79208.0 1
  113.000 59406.0 1
  114.600 24752.5 1
  120.300 9901.0 1
  130.200 9524762.0 14
  131.100 69307.0 1
  143.300 39604.0 1
  144.100 99010.0 1
  152.700 24752.5 1
  156.700 39604.0 1
  158.200 1064357.5 2
  166.100 44554.5 1
  171.800 74257.5 1
  172.200 79208.0 1
  175.200 495050.0 1
  183.100 336634.0 1
  188.200 12648527.5 19
  197.000 222772.5 1
  200.300 84158.5 1
  201.400 49505.0 1
  202.100 29703.0 1
  205.100 29703.0 1
  209.200 212871.5 1
  214.100 64356.5 1
  219.600 39604.0 1
  225.100 54455.5 1
  226.900 34653.5 1
  232.300 376238.0 1
  240.400 49505.0 1
  241.300 103960.5 1
  243.300 4480202.5 7
  244.300 48311929.5 73
  258.500 39604.0 1
  259.200 64356.5 1
  261.200 408604369.0 619
  282.200 39604.0 1
  299.500 485149.0 1
  300.500 94059.5 1
  317.500 659466006.0 999
  477.500 24752.5 1
//