MassBank Record: WA001773



 Bumetanide; LC-ESI-Q; MS; POS; 75 V, 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001773
RECORD_TITLE: Bumetanide; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 28395-03-1
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 16.710 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a59-0910100000-91ccff5b538b6f39f340 PK$NUM_PEAK: 72 PK$PEAK: m/z int. rel.int. 108 78 78 115 24 24 122 114 114 124 8 8 129 200 200 133 8 8 139 67 67 140 12 12 141 90 90 145 8 8 149 8 8 152 43 43 153 47 47 154 31 31 155 31 31 156 999 999 157 82 82 158 8 8 164 8 8 166 94 94 167 47 47 168 90 90 169 90 90 170 47 47 171 16 16 180 12 12 181 20 20 182 67 67 183 278 278 184 384 384 185 59 59 193 47 47 194 12 12 195 47 47 196 380 380 197 63 63 198 31 31 200 8 8 207 27 27 208 8 8 209 12 12 210 51 51 212 63 63 213 8 8 214 8 8 223 12 12 225 27 27 227 16 16 228 8 8 229 31 31 238 27 27 240 235 235 241 27 27 242 51 51 256 8 8 266 20 20 284 35 35 292 8 8 319 8 8 365 43 43 387 94 94 388 16 16 389 8 8 403 282 282 404 35 35 405 39 39 406 8 8 409 8 8 424 8 8 428 63 63 429 8 8 486 8 8 //