MassBank Record: KO009096



 Bumetanide; LC-ESI-IT; MS3; m/z: 365/284; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO009096
RECORD_TITLE: Bumetanide; LC-ESI-IT; MS3; m/z: 365/284; [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 B093
COMMENT: [MS2] KO009094

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 MS3 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 0.60/0.80
MS$FOCUSED_ION: PRECURSOR_M/Z 365/284 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: WHOLE LC/MSD Trap Control and Data Analysis
PK$SPLASH: splash10-0006-0290000000-fb618675460e49256516 PK$NUM_PEAK: 39 PK$PEAK: m/z int. rel.int. 116.9 1.33 1 141.1 10.91 3 156.1 38.67 12 166.0 12.66 4 167.0 5.42 2 169.0 28.08 9 169.9 2.17 1 171.0 6.33 2 179.9 7.08 2 181.1 39.75 13 183.1 45.92 15 184.1 554.23 177 185.1 20.58 7 186.2 18.25 6 191.9 5.42 2 194.1 1.83 1 195.1 24.84 8 196.1 3.67 1 197.1 6.92 2 198.1 75.41 24 209.1 1.83 1 210.2 3.00 1 211.2 1.58 1 212.2 94.50 30 221.9 2.75 1 224.9 4.25 1 228.1 1.50 1 230.1 7.33 2 238.2 67.33 21 239.3 9.33 3 240.2 3129.80 999 242.1 126.42 40 248.1 11.50 4 266.2 174.59 56 284.2 60.58 19 390.2 13.58 4 391.2 36.49 12 392.6 11.75 4 396.7 6.00 2 //