ACCESSION: MSBNK-Waters-WA001143
RECORD_TITLE: Chlorthalidone; LC-ESI-Q; MS; POS; 60 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Chlorthalidone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₄H₁₁ClN₂O₄S
CH$EXACT_MASS: 338.01281
CH$SMILES: O=C(N1)c(c3)c(ccc3)C(O)1c(c2)cc(c(Cl)c2)S(N)(=O)=O
CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
CH$LINK: CAS 77-36-1
CH$LINK: INCHIKEY JIVPVXMEBJLZRO-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID4022812

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 12.900 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

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

PK$SPLASH: splash10-00di-0039000000-8b93383620c09dd4760e
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  105 8 8
  144 8 8
  148 12 12
  180 8 8
  185 12 12
  213 16 16
  221 8 8
  223 12 12
  226 16 16
  231 20 20
  233 8 8
  240 20 20
  241 243 243
  242 24 24
  243 337 337
  244 27 27
  245 71 71
  246 8 8
  254 8 8
  258 8 8
  259 35 35
  261 8 8
  282 16 16
  284 16 16
  290 16 16
  304 20 20
  305 71 71
  306 16 16
  307 20 20
  321 411 411
  322 999 999
  323 262 262
  324 341 341
  325 43 43
  326 12 12
  339 12 12
  356 24 24
  358 8 8
  361 24 24
  363 12 12
  377 59 59
  379 31 31
  380 8 8
//