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MassBank Record: WA001295

Dothiepin; LC-ESI-Q; MS; POS; 30 V

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

ACCESSION: WA001295
RECORD_TITLE: Dothiepin; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Dothiepin
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C19H21NS
CH$EXACT_MASS: 295.13947
CH$SMILES: CN(C)CCC=C(c21)c(c3)c(ccc3)SCc(cccc2)1
CH$IUPAC: InChI=1S/C19H21NS/c1-20(2)13-7-11-17-16-9-4-3-8-15(16)14-21-19-12-6-5-10-18(17)19/h3-6,8-12H,7,13-14H2,1-2H3/b17-11-
CH$LINK: CAS 113-53-1
CH$LINK: INCHIKEY PHTUQLWOUWZIMZ-BOPFTXTBSA-N
CH$LINK: COMPTOX DTXSID90873548

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 14.500 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$SPLASH: splash10-0002-0090000000-efc316197f7605dda7b0
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  211 27 27
  212 8 8
  218 12 12
  223 8 8
  225 43 43
  226 8 8
  251 74 74
  252 12 12
  253 16 16
  294 8 8
  296 999 999
  297 219 219
  298 67 67
  299 12 12
  312 27 27
  313 8 8
//

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