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MassBank Record: WA001140

Chlorthalidone; LC-ESI-Q; MS; NEG; 30 V

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

ACCESSION: WA001140
RECORD_TITLE: Chlorthalidone; LC-ESI-Q; MS; NEG; 30 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 NEGATIVE
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

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-000i-0009000000-5190b552ba2b704db607
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  107 8 8
  126 8 8
  127 16 16
  137 59 59
  173 16 16
  175 8 8
  188 8 8
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  226 8 8
  227 12 12
  253 8 8
  256 8 8
  322 8 8
  337 999 999
  338 168 168
  339 306 306
  340 35 35
  341 16 16
  359 8 8
  373 24 24
  375 16 16
  383 35 35
  385 12 12
  391 8 8
//

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