MassBank Record: KO000378



 Bumetanide; LC-ESI-QQ; MS2; CE:30 V; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: KO000378
RECORD_TITLE: Bumetanide; LC-ESI-QQ; MS2; CE:30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 V
MS$FOCUSED_ION: PRECURSOR_M/Z 363 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
PK$SPLASH: splash10-001i-9351000000-b43658e112020008b9f9 PK$NUM_PEAK: 84 PK$PEAK: m/z int. rel.int. 59.100 405941.0 31 62.200 89109.0 7 77.200 84158.5 6 78.400 69307.0 5 80.000 13064369.5 999 91.100 69307.0 5 92.300 386139.0 30 93.200 168317.0 13 96.800 272277.5 21 98.800 69307.0 5 105.000 49505.0 4 107.900 123762.5 9 108.300 178218.0 14 111.100 207921.0 16 115.500 49505.0 4 117.200 1128714.0 86 119.000 178218.0 14 119.500 29703.0 2 120.900 69307.0 5 122.400 24752.5 2 134.000 9901.0 1 136.100 39604.0 3 137.200 188119.0 14 139.100 99010.0 8 141.100 252475.5 19 148.000 44554.5 3 151.800 44554.5 3 153.500 24752.5 2 154.800 84158.5 6 156.100 500000.5 38 156.900 99010.0 8 158.900 69307.0 5 161.100 44554.5 3 162.100 381188.5 29 163.200 128713.0 10 164.100 257426.0 20 165.300 257426.0 20 166.000 99010.0 8 167.300 34653.5 3 170.400 29703.0 2 173.400 49505.0 4 176.900 24752.5 2 177.200 54455.5 4 178.500 242574.5 19 179.200 217822.0 17 179.700 24752.5 2 184.100 69307.0 5 187.500 44554.5 3 194.300 59406.0 5 197.500 49505.0 4 198.200 232673.5 18 199.400 158416.0 12 205.600 39604.0 3 207.200 4148519.0 317 208.300 292079.5 22 209.200 49505.0 4 214.700 14851.5 1 220.900 39604.0 3 223.400 153465.5 12 226.400 173267.5 13 227.000 202970.5 16 229.300 103960.5 8 231.300 59406.0 5 237.300 371287.5 28 238.100 1495051.0 114 241.000 34653.5 3 241.900 44554.5 3 242.200 34653.5 3 245.400 34653.5 3 253.500 34653.5 3 254.400 29703.0 2 255.500 346535.0 26 256.300 227723.0 17 259.100 103960.5 8 262.100 529703.5 41 271.000 168317.0 13 276.900 9901.0 1 281.200 9901.0 1 288.200 19802.0 2 301.300 29703.0 2 303.600 24752.5 2 306.600 222772.5 17 319.300 1054456.5 81 363.500 1544556.0 118 //