ACCESSION: MSBNK-Waters-WA001754
RECORD_TITLE: Althiazide; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-0w2c-0669800000-9b024696ae71c1e10259
PK$ANNOTATION: m/z type
  384 [M+H]+
  401 [M+NH4]+
  406 [M+Na]+
  422 [M+K]+
PK$NUM_PEAK: 190
PK$PEAK: m/z int. rel.int.
  100 78 78
  101 82 82
  104 71 71
  109 27 27
  112 482 482
  113 59 59
  114 196 196
  116 27 27
  121 43 43
  122 595 595
  123 63 63
  124 24 24
  126 43 43
  130 51 51
  131 24 24
  132 27 27
  134 51 51
  135 43 43
  137 39 39
  142 35 35
  144 31 31
  152 20 20
  160 24 24
  163 55 55
  165 43 43
  166 20 20
  173 16 16
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  181 35 35
  184 20 20
  187 27 27
  190 20 20
  193 51 51
  194 24 24
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  198 12 12
  203 31 31
  206 16 16
  215 39 39
  216 12 12
  221 12 12
  223 55 55
  225 20 20
  226 16 16
  227 35 35
  229 24 24
  236 16 16
  237 8 8
  238 67 67
  240 90 90
  241 27 27
  242 90 90
  244 12 12
  246 59 59
  247 12 12
  248 31 31
  249 31 31
  254 16 16
  256 16 16
  261 51 51
  262 874 874
  263 125 125
  264 270 270
  265 39 39
  266 31 31
  267 16 16
  269 71 71
  270 16 16
  271 12 12
  272 12 12
  273 12 12
  274 24 24
  277 24 24
  278 51 51
  279 39 39
  280 16 16
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  282 12 12
  283 12 12
  286 12 12
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  305 16 16
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  307 43 43
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  311 8 8
  313 16 16
  314 27 27
  319 20 20
  321 8 8
  325 31 31
  327 31 31
  328 20 20
  330 12 12
  332 12 12
  333 12 12
  339 8 8
  342 811 811
  343 27 27
  344 427 427
  345 16 16
  346 16 16
  347 12 12
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  351 16 16
  353 8 8
  359 8 8
  366 8 8
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  387 8 8
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  389 12 12
  395 8 8
  399 8 8
  401 999 999
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  403 396 396
  404 12 12
  405 47 47
  406 317 317
  407 31 31
  408 121 121
  410 12 12
  413 8 8
  415 16 16
  419 8 8
  420 12 12
  422 235 235
  424 208 208
  425 35 35
  426 20 20
  427 16 16
  429 16 16
  432 8 8
  433 8 8
  438 8 8
  439 8 8
  442 51 51
  444 24 24
  445 24 24
  446 12 12
  447 282 282
  448 16 16
  449 94 94
  450 20 20
  454 12 12
  463 51 51
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  471 8 8
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  505 12 12
  518 8 8
  527 35 35
  544 8 8
  550 12 12
  567 8 8
  595 16 16
  598 8 8
  608 8 8
  610 8 8
//