ACCESSION: MSBNK-Waters-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: CC BY-NC

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$LINK: CAS 2259-96-3
CH$LINK: INCHIKEY BOCUKUHCLICSIY-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3022871

AC$INSTRUMENT: ZQ, Waters
AC$INSTRUMENT_TYPE: LC-ESI-Q
AC$MASS_SPECTROMETRY: MS_TYPE MS
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 15.900 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
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
//