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MassBank Record: WA001721

Chlorproethazine; LC-ESI-Q; MS; POS; 45 V

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

ACCESSION: WA001721
RECORD_TITLE: Chlorproethazine; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Chlorproethazine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H23ClN2S
CH$EXACT_MASS: 346.12705
CH$SMILES: CCN(CC)CCCN(c21)c(c3)c(ccc(Cl)3)Sc(cccc2)1
CH$IUPAC: InChI=1S/C19H23ClN2S/c1-3-21(4-2)12-7-13-22-16-8-5-6-9-18(16)23-19-11-10-15(20)14-17(19)22/h5-6,8-11,14H,3-4,7,12-13H2,1-2H3
CH$LINK: CAS 84-01-5
CH$LINK: INCHIKEY DBOUGBAQLIXZLV-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID80232882

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 15.870 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 45 V

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

PK$SPLASH: splash10-03di-0915000000-a5287a5a8e38ecc630b5
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  112 16 16
  114 999 999
  115 47 47
  228 27 27
  239 31 31
  240 8 8
  244 12 12
  246 35 35
  248 16 16
  256 24 24
  272 12 12
  274 20 20
  276 8 8
  313 8 8
  329 78 78
  330 16 16
  345 47 47
  347 223 223
  348 39 39
  349 90 90
  350 16 16
  352 16 16
  361 20 20
  363 43 43
  364 8 8
  365 16 16
  370 16 16
  379 8 8
//

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