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MassBank Record: MSBNK-Waters-WA001756

Althiazide; LC-ESI-Q; MS; POS; 15 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Waters-WA001756
RECORD_TITLE: Althiazide; LC-ESI-Q; MS; POS; 15 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 15 V

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

PK$SPLASH: splash10-0udi-0022900000-187612f70be46070dc6f
PK$ANNOTATION: m/z type
  384 [M+H]+
  401 [M+NH4]+
  406 [M+Na]+
  422 [M+K]+
PK$NUM_PEAK: 51
PK$PEAK: m/z int. rel.int.
  122 71 71
  149 8 8
  164 8 8
  172 8 8
  185 8 8
  193 67 67
  201 8 8
  208 12 12
  209 27 27
  210 8 8
  224 16 16
  226 55 55
  227 8 8
  232 8 8
  239 12 12
  242 59 59
  244 55 55
  245 16 16
  252 8 8
  266 67 67
  267 24 24
  277 8 8
  282 24 24
  283 8 8
  286 8 8
  299 8 8
  303 8 8
  305 8 8
  327 8 8
  342 31 31
  344 8 8
  367 27 27
  384 204 204
  385 20 20
  386 98 98
  388 8 8
  401 999 999
  402 110 110
  403 400 400
  404 55 55
  405 39 39
  406 16 16
  407 8 8
  422 27 27
  424 12 12
  440 8 8
  442 20 20
  444 71 71
  445 8 8
  447 35 35
  505 8 8
//

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