ACCESSION: MSBNK-Keio_Univ-KO009303
RECORD_TITLE: Timolol; LC-ESI-IT; MS2; m/z: 317; [M+H]+
DATE: 2011.05.10 (Created 2008.05.12)
AUTHORS: Ojima Y, Kakazu Y, Horai H, Soga T, 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$INSTRUMENT: LC/MSD Trap XCT, Agilent Technologies
AC$INSTRUMENT_TYPE: LC-ESI-IT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 317
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-03di-0090000000-da0c1e25ae5110879b00
PK$ANNOTATION: m/z struct. num formula mass
  188.1 1 1 C6H10N3O2S 188.04937
  244.1 1 1 C9H14N3O3S 244.07559
  261.1 1 1 C9H17N4O3S 261.10214
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  100.1 308.78 1
  100.9 433.35 1
  104.0 837.98 1
  113.1 22193.78 3
  130.1 201485.71 26
  131.0 1236.65 1
  132.1 1108.47 1
  134.2 833.97 1
  144.0 18353.55 2
  145.1 11894.57 2
  152.1 244.57 1
  152.9 1650.35 1
  158.0 32406.34 4
  159.0 1659.72 1
  170.9 1942.16 1
  172.1 7908.74 1
  175.1 1807.52 1
  181.8 4007.08 1
  187.0 950.93 1
  188.1 403273.71 52
  190.1 447.89 1
  192.1 661.39 1
  197.1 10759.15 1
  200.1 31196.77 4
  209.1 11409.84 1
  209.9 400.18 1
  213.2 1102.92 1
  214.1 3729.96 1
  226.0 9543.63 1
  231.9 5685.48 1
  243.1 90251.04 12
  244.1 2386230.68 309
  259.6 3713.83 1
  260.3 4392.28 1
  261.1 7711663.20 999
  262.0 9713.81 1
  262.8 4082.13 1
  263.6 1860.16 1
  264.6 3169.23 1
  266.0 806.32 1
  299.3 1970.69 1
  317.2 130981.93 17
  332.4 2522.08 1
//