MassBank Record: KO009303



 Timolol; LC-ESI-IT; MS2; m/z: 317; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009303
RECORD_TITLE: Timolol; LC-ESI-IT; MS2; m/z: 317; [M+H]+
DATE: 2011.05.10 (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

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 261.1 1 1 C9H17N4O3S 261.10214 244.1 1 1 C9H14N3O3S 244.07559 188.1 1 1 C6H10N3O2S 188.04937 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 //

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