MassBank Record: KO000377



 Bumetanide; LC-ESI-QQ; MS2; CE:20 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000377
RECORD_TITLE: Bumetanide; LC-ESI-QQ; MS2; CE:20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 V
MS$FOCUSED_ION: PRECURSOR_M/Z 363 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-03di-0119000000-4abf1963718d72f73f59 PK$NUM_PEAK: 72 PK$PEAK: m/z int. rel.int. 59.200 242574.5 11 77.200 14851.5 1 80.100 1034654.5 45 93.200 94059.5 4 95.100 59406.0 3 97.100 69307.0 3 99.400 39604.0 2 108.200 123762.5 5 109.400 54455.5 2 111.100 74257.5 3 113.100 84158.5 4 117.000 1440595.5 63 118.900 480198.5 21 136.900 123762.5 5 141.000 262376.5 11 147.100 94059.5 4 151.000 69307.0 3 153.400 9901.0 1 155.800 123762.5 5 156.800 74257.5 3 165.400 282178.5 12 165.900 49505.0 2 166.600 34653.5 2 169.100 9901.0 1 175.100 39604.0 2 179.300 59406.0 3 181.100 69307.0 3 186.200 99010.0 4 187.200 34653.5 2 189.400 29703.0 1 193.200 24752.5 1 194.600 29703.0 1 199.200 232673.5 10 200.600 14851.5 1 203.200 19802.0 1 205.100 54455.5 2 205.700 14851.5 1 207.100 1326734.0 58 208.000 118812.0 5 213.000 24752.5 1 215.400 14851.5 1 219.000 29703.0 1 221.300 69307.0 3 223.300 202970.5 9 224.900 64356.5 3 226.000 64356.5 3 226.900 108911.0 5 229.400 193069.5 8 230.700 94059.5 4 238.400 900991.0 39 241.500 237624.0 10 241.700 24752.5 1 244.900 39604.0 2 249.100 14851.5 1 251.100 39604.0 2 255.100 366337.0 16 256.500 435644.0 19 259.200 168317.0 7 262.900 64356.5 3 269.300 49505.0 2 271.300 410891.5 18 275.100 64356.5 3 281.100 153465.5 7 299.000 29703.0 1 301.400 202970.5 9 303.600 118812.0 5 306.000 99010.0 4 319.300 8133671.5 355 325.400 678218.5 30 327.300 49505.0 2 330.900 9901.0 1 363.500 22910914.0 999 //