MassBank Record: MSBNK-Waters-WA001755
ACCESSION: MSBNK-Waters-WA001755
RECORD_TITLE: Althiazide; LC-ESI-Q; MS; POS; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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 30 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0udl-0428900000-a4f8523ebbc87829adae
PK$ANNOTATION: m/z type
384 [M+H]+
401 [M+NH4]+
406 [M+Na]+
422 [M+K]+
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
104 153 153
109 20 20
115 27 27
117 16 16
121 8 8
122 505 505
130 35 35
131 12 12
133 8 8
134 55 55
137 8 8
138 8 8
144 31 31
146 8 8
148 8 8
149 12 12
171 8 8
180 12 12
183 8 8
193 55 55
200 8 8
208 27 27
209 24 24
213 8 8
219 8 8
226 114 114
238 8 8
242 43 43
252 12 12
255 8 8
262 67 67
264 12 12
266 94 94
267 20 20
269 8 8
278 12 12
279 20 20
287 8 8
302 35 35
304 20 20
324 16 16
325 16 16
327 16 16
328 8 8
342 639 639
343 31 31
344 219 219
345 8 8
346 8 8
361 8 8
366 8 8
367 180 180
368 24 24
369 67 67
371 8 8
382 8 8
384 439 439
385 31 31
386 184 184
401 999 999
402 133 133
403 384 384
404 55 55
405 20 20
406 78 78
407 12 12
408 27 27
409 8 8
415 16 16
422 55 55
424 39 39
429 16 16
442 47 47
444 27 27
446 12 12
447 102 102
449 12 12
451 8 8
463 12 12
469 8 8
477 8 8
488 8 8
505 12 12
//
system version 2.2.6-SNAPSHOT