MassBank Record: KO009305



 Timolol; LC-ESI-IT; MS3; m/z: 317/244; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009305
RECORD_TITLE: Timolol; LC-ESI-IT; MS3; m/z: 317/244; [M+H]+
DATE: 2011.12.05 (2008.05.12)
AUTHORS: Ojima YInstitute for Advanced Biosciences, Keio Univ., Kakazu YInstitute for Advanced Biosciences, Keio Univ., Horai HInstitute for Advanced Biosciences, Keio Univ., Soga TInstitute for Advanced Biosciences, Keio Univ., 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 //

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