MassBank Record: KO009094



 Bumetanide; LC-ESI-IT; MS2; m/z: 365; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009094
RECORD_TITLE: Bumetanide; LC-ESI-IT; MS2; m/z: 365; [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 B093

CH$NAME: Bumetanide CH$COMPOUND_CLASS: N/A CH$FORMULA: C17H20N2O5S CH$EXACT_MASS: 364.10929 CH$SMILES: CCCCNc(c1)c(Oc(c2)cccc2)c(cc(C(O)=O)1)S(N)(=O)=O CH$IUPAC: InChI=1S/C17H20N2O5S/c1-2-3-9-19-14-10-12(17(20)21)11-15(25(18,22)23)16(14)24-13-7-5-4-6-8-13/h4-8,10-11,19H,2-3,9H2,1H3,(H,20,21)(H2,18,22,23) CH$LINK: KEGG C06859 CH$LINK: PUBCHEM SID:9077 CH$LINK: INCHIKEY MAEIEVLCKWDQJH-UHFFFAOYSA-N
AC$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 0.60
MS$FOCUSED_ION: PRECURSOR_M/Z 365 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-000x-0291000000-134f42a8645c2f1b9bc5 PK$ANNOTATION: m/z struct. num formula mass 348.1 1 1 C17H18NO5S 348.09057 292.1 1 1 C13H10NO5S 292.02797 284.2 1 1 C17H18NO3 284.12867 PK$NUM_PEAK: 108 PK$PEAK: m/z int. rel.int. 108.0 2001.26 3 112.9 126.79 1 114.1 227.46 1 115.0 114.67 1 116.1 73.29 1 122.1 555.35 1 124.0 46.52 1 128.0 1151.73 2 129.1 1794.73 3 132.0 91.16 1 139.1 115.58 1 139.9 63.70 1 141.1 2647.79 4 142.9 168.27 1 145.0 362.89 1 152.0 5103.29 8 153.1 316.39 1 154.0 101.14 1 155.1 135.79 1 156.1 14891.41 23 158.1 104.22 1 160.1 435.76 1 162.1 110.16 1 164.1 2842.96 4 166.1 896.53 1 167.1 315.70 1 168.0 495.15 1 169.0 2712.45 4 170.1 4591.95 7 171.2 195.22 1 172.1 336.05 1 177.1 45.82 1 177.9 136.29 1 179.1 199.58 1 180.1 527.17 1 181.1 6087.82 9 182.3 444.74 1 183.1 10484.67 16 184.1 156744.93 244 185.0 677.83 1 186.1 1887.00 3 187.1 160.07 1 188.1 32.28 1 192.1 244.04 1 193.0 35.93 1 194.1 774.29 1 195.1 612.34 1 196.1 4420.33 7 197.0 2249.13 4 198.1 9903.27 15 199.1 153.84 1 206.0 151.01 1 207.1 394.29 1 208.1 2801.29 4 209.0 237.61 1 210.0 386.60 1 211.3 140.11 1 212.2 24620.57 38 214.0 201.89 1 215.9 92.49 1 222.3 265.71 1 223.1 912.83 1 224.0 44.72 1 225.2 71.44 1 226.1 178.15 1 227.0 1433.35 2 228.1 1302.61 2 229.2 232.27 1 230.2 288.13 1 232.0 94.16 1 238.2 13301.93 21 239.2 2496.19 4 240.2 640525.38 999 241.1 368.20 1 242.1 6070.04 9 242.9 311.99 1 248.0 5525.45 9 255.0 19.13 1 256.2 930.47 1 266.2 27204.20 42 272.1 301.64 1 274.0 74.31 1 282.4 128.22 1 283.2 1547.22 2 284.2 175018.59 273 285.2 2426.72 4 292.1 43126.79 67 292.7 29.46 1 300.1 99.32 1 302.4 348.49 1 304.1 1391.69 2 306.1 1103.42 2 309.1 815.12 1 309.9 65.52 1 312.0 77.08 1 315.1 40.16 1 330.2 381.35 1 346.0 285.70 1 347.3 1007.90 2 348.1 131610.23 205 349.0 186.76 1 365.1 4318.90 7 389.5 199.21 1 390.4 4884.17 8 391.3 5617.44 9 392.2 2277.61 4 393.2 255.95 1 394.2 228.19 1 //