ACCESSION: MSBNK-Waters-WA001293
RECORD_TITLE: Dothiepin; LC-ESI-Q; MS; POS; 60 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 60 V

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

PK$SPLASH: splash10-00xr-0490000000-496973de3694aa9f12c7
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
  103 39 39
  105 20 20
  115 165 165
  116 8 8
  117 850 850
  118 71 71
  119 8 8
  123 368 368
  124 27 27
  125 16 16
  128 35 35
  129 98 98
  130 8 8
  135 59 59
  137 12 12
  141 74 74
  142 94 94
  143 12 12
  147 337 337
  148 35 35
  149 24 24
  159 31 31
  160 8 8
  161 8 8
  165 71 71
  166 12 12
  173 78 78
  174 16 16
  178 145 145
  179 86 86
  180 16 16
  190 8 8
  191 125 125
  192 168 168
  193 31 31
  197 20 20
  202 78 78
  203 451 451
  204 114 114
  205 39 39
  206 8 8
  208 8 8
  209 176 176
  210 180 180
  211 396 396
  212 86 86
  213 24 24
  215 12 12
  216 20 20
  217 329 329
  218 999 999
  219 176 176
  220 8 8
  221 384 384
  222 353 353
  223 854 854
  224 145 145
  225 447 447
  226 78 78
  227 24 24
  234 63 63
  235 129 129
  236 321 321
  237 63 63
  238 20 20
  248 8 8
  249 43 43
  250 16 16
  251 184 184
  252 31 31
  253 16 16
  294 8 8
  296 129 129
  297 24 24
  298 8 8
//