MassBank Record: MSBNK-Waters-WA001145
ACCESSION: MSBNK-Waters-WA001145
RECORD_TITLE: Chlorthalidone; LC-ESI-Q; MS; POS; 15 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 15 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0009000000-2083b0e30c831300e30e
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
106 8 8
110 8 8
145 8 8
148 16 16
156 8 8
200 16 16
284 8 8
288 8 8
309 67 67
310 12 12
321 337 337
322 157 157
323 94 94
324 90 90
326 24 24
339 447 447
340 74 74
341 243 243
342 12 12
347 20 20
348 8 8
356 999 999
357 39 39
358 447 447
360 43 43
361 8 8
377 55 55
380 239 239
381 16 16
382 43 43
//