ACCESSION: MSBNK-Waters-WA001757
RECORD_TITLE: Althiazide; LC-ESI-Q; MS; NEG; 30 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 NEGATIVE
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 30 V

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

PK$SPLASH: splash10-001i-0019200000-94aecc53e7d8c7852b12
PK$ANNOTATION: m/z type
  382 [M-H]-
  418 [M+Cl]-
PK$NUM_PEAK: 109
PK$PEAK: m/z int. rel.int.
  129 12 12
  135 16 16
  146 8 8
  153 8 8
  156 8 8
  157 8 8
  166 12 12
  173 8 8
  174 8 8
  177 12 12
  181 8 8
  182 8 8
  196 8 8
  218 12 12
  220 8 8
  225 8 8
  232 8 8
  234 8 8
  246 12 12
  247 8 8
  253 8 8
  257 8 8
  267 8 8
  269 55 55
  271 39 39
  276 8 8
  278 8 8
  281 8 8
  291 8 8
  297 8 8
  300 8 8
  301 8 8
  316 8 8
  321 8 8
  324 12 12
  325 8 8
  326 8 8
  328 8 8
  338 8 8
  341 129 129
  343 63 63
  345 12 12
  346 12 12
  357 12 12
  364 24 24
  365 12 12
  367 12 12
  373 12 12
  375 16 16
  377 8 8
  380 8 8
  382 999 999
  383 118 118
  384 400 400
  385 16 16
  386 35 35
  396 12 12
  404 12 12
  414 12 12
  417 12 12
  418 149 149
  419 8 8
  420 172 172
  422 35 35
  427 8 8
  440 8 8
  445 51 51
  449 12 12
  450 12 12
  452 12 12
  458 8 8
  463 8 8
  466 8 8
  473 8 8
  488 12 12
  489 8 8
  493 8 8
  495 12 12
  507 12 12
  515 8 8
  521 8 8
  525 12 12
  527 8 8
  533 8 8
  535 8 8
  543 8 8
  547 8 8
  549 8 8
  553 8 8
  556 8 8
  560 12 12
  562 8 8
  565 8 8
  568 8 8
  571 8 8
  574 12 12
  581 8 8
  590 12 12
  596 8 8
  602 8 8
  608 12 12
  620 8 8
  622 8 8
  625 12 12
  626 8 8
  634 16 16
  638 12 12
  642 8 8
  644 12 12
//