ACCESSION: MSBNK-Waters-WA000843
RECORD_TITLE: Cyclothiazide; LC-ESI-Q; MS; POS; 60 V, 90 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 60 V, 90 V

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

PK$SPLASH: splash10-0ab9-0739300000-ed8100909de282820db1
PK$NUM_PEAK: 136
PK$PEAK: m/z int. rel.int.
  103 35 35
  104 16 16
  105 74 74
  107 27 27
  108 27 27
  114 47 47
  116 12 12
  119 39 39
  120 525 525
  121 282 282
  122 24 24
  124 12 12
  126 16 16
  127 27 27
  128 16 16
  130 8 8
  133 16 16
  135 78 78
  139 8 8
  140 16 16
  143 51 51
  144 137 137
  145 8 8
  148 8 8
  149 12 12
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  156 12 12
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  162 27 27
  163 86 86
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  165 39 39
  166 31 31
  167 20 20
  170 8 8
  178 8 8
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  181 59 59
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  188 24 24
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  234 12 12
  243 12 12
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  431 8 8
  432 47 47
//