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MassBank Record: WA001145

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

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

ACCESSION: 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
//

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