ACCESSION: MSBNK-Waters-WA001296
RECORD_TITLE: Dothiepin; 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$NAME: Dothiepin
CH$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 15 V

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

PK$SPLASH: splash10-0002-0090000000-8c408f11d0e4fd76eba2
PK$NUM_PEAK: 6
PK$PEAK: m/z int. rel.int.
  296 999 999
  297 227 227
  298 71 71
  299 12 12
  312 43 43
  313 8 8
//