ACCESSION: MSBNK-Waters-WA001753
RECORD_TITLE: Althiazide; LC-ESI-Q; MS; POS; 60 V, 75 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.10.25)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Althiazide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₁H₁₄ClN₃O₄S₃
CH$EXACT_MASS: 382.98350
CH$SMILES: C=CCSCC(N1)NS(=O)(=O)c(c2)c1cc(Cl)c2S(N)(=O)=O
CH$IUPAC: InChI=1S/C11H14ClN3O4S3/c1-2-3-20-6-11-14-8-4-7(12)9(21(13,16)17)5-10(8)22(18,19)15-11/h2,4-5,11,14-15H,1,3,6H2,(H2,13,16,17)
CH$LINK: CAS 5588-16-9
CH$LINK: INCHIKEY VGLGVJVUHYTIIU-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID3045857

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 11.800 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, 75 V

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

PK$SPLASH: splash10-03di-0694600000-8037206293cd0be5a264
PK$ANNOTATION: m/z type
  384 [M+H]+
  401 [M+NH4]+
  406 [M+Na]+
  422 [M+K]+
PK$NUM_PEAK: 180
PK$PEAK: m/z int. rel.int.
  100 43 43
  101 35 35
  104 145 145
  105 24 24
  106 39 39
  107 31 31
  112 313 313
  113 121 121
  114 145 145
  115 35 35
  122 376 376
  123 27 27
  125 43 43
  127 24 24
  129 39 39
  131 55 55
  135 51 51
  141 16 16
  143 35 35
  144 20 20
  146 43 43
  147 24 24
  149 59 59
  151 31 31
  158 51 51
  159 35 35
  161 16 16
  163 27 27
  164 16 16
  165 67 67
  166 31 31
  167 20 20
  168 16 16
  170 16 16
  171 24 24
  175 16 16
  176 12 12
  177 20 20
  178 27 27
  179 20 20
  180 12 12
  182 51 51
  183 35 35
  186 31 31
  187 16 16
  189 27 27
  190 20 20
  191 20 20
  192 35 35
  193 235 235
  194 12 12
  197 59 59
  198 27 27
  199 20 20
  200 35 35
  201 16 16
  204 24 24
  205 188 188
  206 24 24
  207 63 63
  208 16 16
  212 12 12
  216 90 90
  218 31 31
  220 20 20
  221 168 168
  223 63 63
  224 16 16
  225 24 24
  228 12 12
  229 74 74
  232 27 27
  235 20 20
  238 43 43
  240 82 82
  242 16 16
  245 20 20
  246 82 82
  247 20 20
  248 20 20
  249 86 86
  251 39 39
  253 39 39
  254 31 31
  255 31 31
  257 24 24
  258 16 16
  260 39 39
  261 204 204
  262 999 999
  263 141 141
  264 404 404
  265 55 55
  269 16 16
  270 12 12
  271 24 24
  272 20 20
  274 8 8
  275 12 12
  277 63 63
  278 27 27
  279 47 47
  280 20 20
  281 55 55
  283 20 20
  284 12 12
  286 43 43
  287 51 51
  288 12 12
  289 24 24
  292 20 20
  296 12 12
  299 24 24
  301 8 8
  302 239 239
  303 59 59
  304 106 106
  306 12 12
  307 27 27
  311 12 12
  317 16 16
  321 31 31
  323 12 12
  325 24 24
  328 43 43
  330 16 16
  336 8 8
  342 404 404
  344 149 149
  346 8 8
  355 8 8
  364 12 12
  365 20 20
  367 125 125
  368 12 12
  369 35 35
  381 8 8
  384 239 239
  386 78 78
  393 8 8
  400 12 12
  401 486 486
  402 31 31
  403 149 149
  404 20 20
  406 345 345
  408 129 129
  409 8 8
  410 16 16
  413 8 8
  415 12 12
  416 12 12
  422 388 388
  423 51 51
  424 231 231
  425 39 39
  430 8 8
  431 8 8
  438 8 8
  442 24 24
  444 16 16
  447 294 294
  448 27 27
  449 149 149
  450 8 8
  451 16 16
  462 16 16
  463 129 129
  465 63 63
  467 12 12
  473 8 8
  482 12 12
  488 20 20
  489 8 8
  492 8 8
  496 8 8
  505 12 12
  513 8 8
  549 12 12
  583 8 8
//