MassBank Record: MSBNK-Waters-WA001144
ACCESSION: MSBNK-Waters-WA001144
RECORD_TITLE: Chlorthalidone; LC-ESI-Q; MS; POS; 30 V, 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Chlorthalidone
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C14H11ClN2O4S
CH$EXACT_MASS: 338.01281
CH$SMILES: O=C(N1)c(c3)c(ccc3)C(O)1c(c2)cc(c(Cl)c2)S(N)(=O)=O
CH$IUPAC: InChI=1S/C14H11ClN2O4S/c15-11-6-5-8(7-12(11)22(16,20)21)14(19)10-4-2-1-3-9(10)13(18)17-14/h1-7,19H,(H,17,18)(H2,16,20,21)
CH$LINK: CAS
77-36-1
CH$LINK: INCHIKEY
JIVPVXMEBJLZRO-UHFFFAOYSA-N
CH$LINK: COMPTOX
DTXSID4022812
AC$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$CHROMATOGRAPHY: RETENTION_TIME 12.900 min
AC$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, 45 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-00di-0109000000-3404a8c6f414e4c0e1fb
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
107 145 145
128 8 8
130 47 47
142 59 59
148 24 24
163 90 90
180 8 8
289 8 8
321 274 274
322 999 999
323 215 215
324 341 341
325 35 35
326 12 12
339 106 106
340 12 12
341 35 35
356 43 43
358 16 16
361 20 20
377 78 78
379 31 31
380 31 31
381 8 8
382 12 12
//
system version 2.2.6-SNAPSHOT