MassBank Record: KO009305

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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
metabolomics-usi visualisation

ACCESSION: KO009305
RECORD_TITLE: Timolol; LC-ESI-IT; MS3; m/z: 317/244; [M+H]+
DATE: 2011.12.05 (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 //