MassBank Record: MSBNK-Waters-WA001756
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
//