MassBank Record: KO009303

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Timolol; LC-ESI-IT; MS2; m/z: 317; [M+H]+
Mass Spectrum
Chemical Structure
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metabolomics-usi visualisation

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

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