ACCESSION: MSBNK-Keio_Univ-KO009304
RECORD_TITLE: Timolol; LC-ESI-IT; MS3; m/z: 317/261; [M+H]+
DATE: 2011.12.05 (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
COMMENT: [MS2] KO009303

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$MASS_SPECTROMETRY: MS_TYPE MS3
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.80/0.70

MS$FOCUSED_ION: PRECURSOR_M/Z 317/261
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0006-1190000000-1ebe6d429eb7f4a827ac
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  56.1 134.09 1
  73.5 90.58 1
  74.2 344952.64 173
  85.0 937.05 1
  86.0 6056.15 3
  88.0 456.61 1
  100.9 307.76 1
  104.0 826.24 1
  112.2 267.93 1
  113.1 4556.72 2
  124.1 112.97 1
  125.1 144.90 1
  126.0 82.28 1
  127.9 869.89 1
  132.1 977.12 1
  138.1 363.03 1
  142.0 405.66 1
  142.8 840.68 1
  144.0 8428.61 4
  145.0 3238.25 2
  158.1 6771.52 3
  159.0 1033.02 1
  159.9 244.78 1
  164.2 218.49 1
  170.1 373.42 1
  170.9 1065.69 1
  171.7 2770.07 1
  173.1 555.27 1
  175.1 4246.40 2
  180.1 1417.35 1
  182.1 3864.78 2
  186.0 735.47 1
  188.0 379386.95 190
  197.1 398.19 1
  198.1 178.01 1
  199.1 293.67 1
  200.1 7993.15 4
  204.9 1536.29 1
  209.1 135.74 1
  211.1 356.77 1
  214.2 494.36 1
  218.0 519.93 1
  226.1 1364.26 1
  227.1 191.76 1
  232.1 4839.96 2
  242.3 464.42 1
  243.1 86601.65 43
  244.1 1992122.80 999
  244.8 157.20 1
  261.1 14872.92 7
  360.6 174.90 1
  361.2 193.40 1
//