ACCESSION: MSBNK-Keio_Univ-KO009305
RECORD_TITLE: Timolol; LC-ESI-IT; MS3; m/z: 317/244; [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 0.80/0.80

MS$FOCUSED_ION: PRECURSOR_M/Z 317/244
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis

PK$SPLASH: splash10-0ir1-1910000000-168bdbb7a4898b45ea59
PK$NUM_PEAK: 122
PK$PEAK: m/z int. rel.int.
  69.2 86.76 28
  70.4 11.54 4
  71.2 12.00 4
  72.2 2.38 1
  74.1 73.38 23
  76.1 20.54 7
  77.2 1.85 1
  78.1 8.00 3
  81.0 3.00 1
  82.1 2.69 1
  83.3 5.08 2
  84.2 34.54 11
  85.2 88.69 28
  86.1 1028.95 329
  87.1 38.77 12
  88.1 15.38 5
  89.0 5.08 2
  90.0 7.85 3
  96.0 10.00 3
  97.0 1.15 1
  98.0 16.23 5
  99.0 5.31 2
  100.1 94.99 30
  101.0 57.46 18
  102.1 21.07 7
  103.1 20.69 7
  104.0 80.85 26
  105.9 3.38 1
  109.1 7.85 3
  110.0 9.38 3
  111.0 25.23 8
  112.1 87.76 28
  113.1 3121.91 999
  114.1 104.30 33
  115.1 37.69 12
  116.0 13.85 4
  117.0 0.85 1
  118.0 179.99 58
  119.1 3.38 1
  121.0 5.00 2
  122.1 1.85 1
  123.0 8.85 3
  124.1 10.08 3
  125.1 34.15 11
  125.9 3.46 1
  127.0 45.61 15
  128.0 225.99 72
  129.0 50.38 16
  130.1 40.38 13
  131.0 57.07 18
  132.0 180.38 58
  133.0 7.85 3
  134.0 10.00 3
  136.1 4.54 1
  136.9 9.23 3
  138.1 11.54 4
  139.0 8.38 3
  139.8 2.92 1
  140.9 14.38 5
  142.2 5.00 2
  143.0 14.46 5
  144.0 713.04 228
  145.0 2725.54 872
  146.0 112.84 36
  149.1 2.62 1
  152.0 12.77 4
  153.0 68.38 22
  154.1 67.69 22
  155.1 26.46 8
  156.1 9.85 3
  157.0 22.00 7
  158.1 47.69 15
  159.0 733.80 235
  160.0 43.38 14
  161.0 4.92 2
  162.1 1.23 1
  163.9 4.62 1
  165.1 2.69 1
  166.4 31.30 10
  167.1 326.99 105
  168.0 16.61 5
  169.0 38.54 12
  170.9 198.53 64
  172.0 1931.89 618
  173.0 84.00 27
  175.0 75.69 24
  176.2 17.38 6
  180.0 24.84 8
  180.9 26.00 8
  182.1 38.07 12
  183.1 24.54 8
  184.0 4.31 1
  185.1 21.61 7
  186.1 27.54 9
  187.2 1.54 1
  188.1 474.90 152
  189.0 38.84 12
  193.0 6.61 2
  194.1 7.31 2
  196.1 8.15 3
  197.2 12.15 4
  198.0 21.61 7
  199.1 77.38 25
  200.1 2304.09 737
  201.1 145.15 46
  209.3 4.00 1
  210.1 6.85 2
  211.1 92.53 30
  212.1 5.23 2
  214.0 15.15 5
  215.3 11.69 4
  226.1 19.15 6
  227.1 27.23 9
  228.0 5.92 2
  229.2 1.92 1
  231.9 4.38 1
  243.1 9.31 3
  244.1 155.30 50
  262.1 1.00 1
  285.5 1.85 1
  347.3 13.92 4
  367.2 1.31 1
//