ACCESSION: MSBNK-Waters-WA001142
RECORD_TITLE: Chlorthalidone; LC-ESI-Q; MS; POS; 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Chlorthalidone
CH$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 75 V

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

PK$SPLASH: splash10-006x-0295000000-dd77e4aa44227f36205e
PK$NUM_PEAK: 100
PK$PEAK: m/z int. rel.int.
  105 59 59
  116 12 12
  118 8 8
  130 27 27
  139 16 16
  144 16 16
  148 67 67
  149 12 12
  150 16 16
  151 16 16
  152 94 94
  153 12 12
  163 12 12
  167 43 43
  168 8 8
  175 8 8
  177 114 114
  178 8 8
  179 20 20
  180 20 20
  182 8 8
  185 227 227
  186 35 35
  187 94 94
  188 8 8
  192 16 16
  194 8 8
  195 20 20
  196 16 16
  198 8 8
  203 27 27
  205 8 8
  206 20 20
  207 27 27
  209 8 8
  212 51 51
  213 192 192
  214 63 63
  215 63 63
  216 20 20
  217 8 8
  218 8 8
  222 12 12
  223 90 90
  224 16 16
  226 262 262
  227 24 24
  228 74 74
  229 8 8
  230 16 16
  231 145 145
  232 20 20
  233 51 51
  234 8 8
  240 180 180
  241 787 787
  242 74 74
  243 999 999
  244 94 94
  245 243 243
  246 27 27
  254 51 51
  255 12 12
  256 12 12
  258 43 43
  259 98 98
  260 16 16
  261 24 24
  269 16 16
  273 20 20
  281 12 12
  282 24 24
  284 31 31
  286 12 12
  287 12 12
  288 8 8
  289 8 8
  290 8 8
  291 8 8
  304 71 71
  305 86 86
  306 51 51
  307 20 20
  308 8 8
  321 509 509
  322 658 658
  323 282 282
  324 231 231
  325 31 31
  326 12 12
  339 12 12
  356 27 27
  357 8 8
  358 16 16
  361 55 55
  362 12 12
  363 24 24
  377 118 118
  378 8 8
  379 39 39
//