MassBank Record: KO000380



 Bumetanide; LC-ESI-QQ; MS2; CE:50 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000380
RECORD_TITLE: Bumetanide; LC-ESI-QQ; MS2; CE:50 V; [M-H]-
DATE: 2016.01.19 (Created 2007.07.07, modified 2011.05.10)
AUTHORS: Kakazu Y, Horai H, 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
AC$INSTRUMENT: API3000, Applied Biosystems AC$INSTRUMENT_TYPE: LC-ESI-QQ AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 V
MS$FOCUSED_ION: PRECURSOR_M/Z 363 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-9000000000-2d120289f52c86515bea PK$NUM_PEAK: 46 PK$PEAK: m/z int. rel.int. 59.300 529703.5 29 60.800 39604.0 2 62.200 1584160.0 87 64.200 321782.5 18 77.100 19802.0 1 79.400 168317.0 9 80.100 18178236.0 999 89.100 173267.5 10 89.600 24752.5 1 91.400 44554.5 2 92.300 549505.5 30 93.200 217822.0 12 94.200 19802.0 1 95.200 29703.0 2 97.000 158416.0 9 98.600 59406.0 3 105.200 44554.5 2 105.800 108911.0 6 107.100 217822.0 12 108.000 74257.5 4 111.000 158416.0 9 114.900 49505.0 3 117.000 89109.0 5 118.900 34653.5 2 120.000 247525.0 14 121.100 128713.0 7 121.900 108911.0 6 134.200 69307.0 4 136.900 59406.0 3 145.900 24752.5 1 147.900 69307.0 4 158.800 89109.0 5 162.100 44554.5 2 163.800 118812.0 7 165.400 54455.5 3 166.400 24752.5 1 169.900 74257.5 4 180.100 123762.5 7 182.100 19802.0 1 184.400 14851.5 1 194.300 69307.0 4 198.100 153465.5 8 199.000 89109.0 5 207.100 19802.0 1 237.300 79208.0 4 262.100 44554.5 2 //