MassBank Record: WA000844



 Cyclothiazide; LC-ESI-Q; MS; POS; 45 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: WA000844
RECORD_TITLE: Cyclothiazide; LC-ESI-Q; MS; POS; 45 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$NAME: Cyclothiazide CH$COMPOUND_CLASS: N/A CH$FORMULA: C14H16ClN3O4S2 CH$EXACT_MASS: 389.02708 CH$SMILES: Clc(c4)c(cc(c43)S(=O)(=O)NC(N3)C(C1)C(C=2)CC(C2)1)S(N)(=O)=O CH$IUPAC: InChI=1S/C14H16ClN3O4S2/c15-10-5-11-13(6-12(10)23(16,19)20)24(21,22)18-14(17-11)9-4-7-1-2-8(9)3-7/h1-2,5-9,14,17-18H,3-4H2,(H2,16,19,20) CH$LINK: CAS 2259-96-3
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 15.900 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 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-05i0-0209400000-bb05f5036f94de8fa7c8 PK$NUM_PEAK: 81 PK$PEAK: m/z int. rel.int. 103 24 24 105 43 43 106 16 16 109 24 24 114 12 12 116 8 8 120 98 98 121 47 47 124 12 12 125 12 12 127 8 8 130 35 35 131 24 24 132 8 8 133 51 51 135 20 20 139 16 16 144 8 8 151 16 16 155 12 12 161 12 12 163 12 12 164 8 8 179 27 27 180 8 8 183 8 8 201 8 8 205 8 8 206 8 8 210 8 8 220 8 8 221 12 12 223 43 43 225 12 12 249 8 8 257 12 12 267 47 47 269 8 8 289 8 8 293 8 8 295 24 24 307 129 129 308 31 31 309 63 63 310 16 16 311 31 31 312 8 8 315 8 8 321 8 8 324 999 999 325 63 63 326 368 368 327 43 43 328 39 39 329 12 12 353 20 20 354 8 8 355 31 31 365 31 31 369 20 20 373 43 43 375 31 31 376 8 8 390 137 137 391 20 20 392 63 63 399 8 8 404 24 24 405 16 16 407 435 435 408 51 51 409 200 200 410 20 20 411 16 16 415 8 8 421 8 8 423 12 12 428 149 149 429 12 12 430 43 43 431 16 16 //