MassBank Record: WA001805



 Bendroflumethiazide; LC-ESI-Q; MS; POS; 60 V, 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA001805
RECORD_TITLE: Bendroflumethiazide; LC-ESI-Q; MS; POS; 60 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2012.05.21)
AUTHORS: Nihon Waters K.K.
LICENSE: Copyright 2007-2011 Nihon Waters K.K.

CH$NAME: Bendroflumethiazide CH$COMPOUND_CLASS: N/A CH$FORMULA: C15H14F3N3O4S2 CH$EXACT_MASS: 421.03778 CH$SMILES: c(c3)ccc(c3)CC(N1)NS(=O)(=O)c(c2)c1cc(C(F)(F)F)c2S(N)(=O)=O CH$IUPAC: InChI=1S/C15H14F3N3O4S2/c16-15(17,18)10-7-11-13(8-12(10)26(19,22)23)27(24,25)21-14(20-11)6-9-4-2-1-3-5-9/h1-5,7-8,14,20-21H,6H2,(H2,19,22,23) CH$LINK: CAS 73-48-3
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 16.140 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 60 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-02mi-0940700000-bc5207a1ce043fb6365c PK$ANNOTATION: m/z type 439 [M+NH4]+ 444 [M+Na]+ 460 [M+K]+ PK$NUM_PEAK: 129 PK$PEAK: m/z int. rel.int. 100 47 47 101 8 8 103 31 31 104 39 39 105 686 686 106 8 8 108 12 12 111 20 20 116 24 24 118 153 153 119 999 999 120 772 772 121 27 27 122 498 498 123 31 31 128 16 16 132 90 90 133 27 27 134 12 12 135 16 16 137 16 16 141 12 12 142 27 27 143 20 20 144 24 24 145 8 8 147 8 8 148 20 20 156 8 8 159 98 98 161 16 16 162 12 12 163 16 16 165 12 12 169 8 8 173 24 24 176 8 8 177 39 39 180 43 43 181 55 55 183 43 43 186 8 8 190 20 20 191 31 31 192 39 39 193 145 145 195 12 12 197 8 8 199 16 16 200 8 8 201 12 12 203 16 16 206 12 12 208 12 12 209 35 35 210 20 20 214 8 8 217 31 31 218 16 16 229 12 12 230 24 24 232 12 12 234 8 8 235 43 43 236 16 16 237 47 47 239 35 35 240 59 59 241 24 24 247 12 12 248 8 8 250 388 388 251 27 27 252 8 8 255 31 31 256 20 20 257 8 8 258 20 20 260 8 8 261 384 384 262 31 31 264 8 8 265 12 12 266 24 24 271 149 149 273 82 82 276 31 31 277 8 8 278 8 8 279 12 12 281 12 12 283 8 8 287 133 133 288 8 8 291 102 102 293 20 20 304 8 8 308 8 8 314 8 8 322 16 16 341 63 63 345 12 12 355 20 20 357 24 24 359 47 47 360 12 12 398 24 24 405 231 231 406 55 55 407 12 12 422 388 388 423 94 94 424 63 63 425 8 8 429 12 12 439 611 611 440 98 98 441 63 63 444 733 733 445 78 78 446 71 71 450 8 8 460 925 925 461 78 78 462 168 168 463 35 35 465 31 31 466 20 20 467 8 8 //