ACCESSION: MSBNK-Waters-WA002303
RECORD_TITLE: Cyclothiazide; LC-ESI-Q; MS; NEG; 75 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 NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: RETENTION_TIME 15.520 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 75 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-052r-0089000000-acaeb19ff06dae86171b
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  126 20 20
  128 8 8
  131 8 8
  141 8 8
  142 8 8
  143 16 16
  158 74 74
  159 12 12
  169 8 8
  190 8 8
  195 20 20
  203 8 8
  204 47 47
  205 364 364
  206 51 51
  207 125 125
  208 12 12
  209 8 8
  217 12 12
  220 12 12
  222 86 86
  223 12 12
  224 8 8
  229 12 12
  230 12 12
  231 39 39
  232 12 12
  233 16 16
  235 8 8
  241 12 12
  242 8 8
  243 24 24
  244 8 8
  245 8 8
  258 129 129
  259 20 20
  260 47 47
  261 12 12
  269 505 505
  270 43 43
  271 208 208
  272 20 20
  273 24 24
  284 16 16
  286 16 16
  288 8 8
  294 16 16
  295 12 12
  296 8 8
  297 8 8
  322 255 255
  323 31 31
  324 114 114
  325 16 16
  326 8 8
  388 999 999
  389 180 180
  390 451 451
  391 74 74
  392 39 39
  393 8 8
//