ACCESSION: MSBNK-Waters-WA001292
RECORD_TITLE: Dothiepin; LC-ESI-Q; MS; POS; 75 V, 90 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 75 V, 90 V

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

PK$SPLASH: splash10-01b9-0590000000-1114439b50c3a030f4dc
PK$NUM_PEAK: 82
PK$PEAK: m/z int. rel.int.
  103 47 47
  105 20 20
  115 478 478
  116 67 67
  117 525 525
  118 47 47
  121 12 12
  123 212 212
  124 24 24
  125 8 8
  127 8 8
  128 78 78
  129 157 157
  130 20 20
  134 8 8
  135 67 67
  136 8 8
  137 8 8
  141 114 114
  142 78 78
  143 12 12
  147 204 204
  148 24 24
  149 16 16
  152 8 8
  159 12 12
  160 8 8
  161 8 8
  165 204 204
  166 39 39
  167 12 12
  171 8 8
  172 8 8
  173 51 51
  174 8 8
  178 431 431
  179 208 208
  180 27 27
  181 8 8
  184 12 12
  185 8 8
  186 8 8
  189 24 24
  190 35 35
  191 172 172
  192 196 196
  193 27 27
  197 39 39
  198 8 8
  202 345 345
  203 999 999
  204 212 212
  205 35 35
  206 8 8
  208 47 47
  209 98 98
  210 290 290
  211 317 317
  212 67 67
  213 20 20
  215 74 74
  216 55 55
  217 627 627
  218 537 537
  219 90 90
  221 831 831
  222 388 388
  223 486 486
  224 102 102
  225 118 118
  226 20 20
  234 129 129
  235 360 360
  236 215 215
  237 55 55
  238 16 16
  248 8 8
  249 24 24
  250 12 12
  251 27 27
  252 8 8
  296 12 12
//