ACCESSION: MSBNK-Waters-WA002302
RECORD_TITLE: Cyclothiazide; LC-ESI-Q; MS; NEG; 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 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 90 V

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

PK$SPLASH: splash10-0a4r-0295000000-eaf64b2e61257c666168
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  105 24 24
  107 8 8
  116 12 12
  117 16 16
  118 8 8
  119 8 8
  121 39 39
  124 8 8
  126 106 106
  127 8 8
  128 39 39
  131 39 39
  132 8 8
  135 8 8
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  147 8 8
  150 8 8
  151 12 12
  152 8 8
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  159 35 35
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  167 8 8
  168 8 8
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  410 8 8
//