ACCESSION: MSBNK-Waters-WA000311
RECORD_TITLE: Tianeptine; LC-ESI-Q; MS; POS; 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Tianeptine
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₂₁H₂₅ClN₂O₄S
CH$EXACT_MASS: 436.12236
CH$SMILES: OC(=O)CCCCCCNC(c21)c(c3)c(cc(Cl)c3)S(=O)(=O)N(C)c(cccc2)1
CH$IUPAC: InChI=1S/C21H25ClN2O4S/c1-24-18-9-6-5-8-16(18)21(23-13-7-3-2-4-10-20(25)26)17-12-11-15(22)14-19(17)29(24,27)28/h5-6,8-9,11-12,14,21,23H,2-4,7,10,13H2,1H3,(H,25,26)
CH$LINK: CAS 66981-73-5
CH$LINK: INCHIKEY JICJBGPOMZQUBB-UHFFFAOYSA-N
CH$LINK: COMPTOX DTXSID7048295

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 13.560 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 90 V

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

PK$SPLASH: splash10-02bf-0980000000-9841e226afa073ebbce6
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
  104 8 8
  105 8 8
  106 24 24
  108 47 47
  109 35 35
  110 20 20
  111 8 8
  112 8 8
  116 20 20
  117 8 8
  118 20 20
  120 110 110
  122 59 59
  125 12 12
  132 12 12
  133 12 12
  134 27 27
  136 8 8
  139 8 8
  143 27 27
  145 12 12
  150 12 12
  151 8 8
  152 94 94
  153 12 12
  154 8 8
  157 12 12
  164 8 8
  165 748 748
  166 196 196
  167 63 63
  168 8 8
  170 8 8
  171 59 59
  172 8 8
  173 20 20
  176 8 8
  177 27 27
  178 129 129
  179 27 27
  180 20 20
  181 16 16
  184 47 47
  186 20 20
  190 31 31
  191 133 133
  192 396 396
  193 772 772
  194 78 78
  195 8 8
  196 8 8
  198 27 27
  199 43 43
  200 20 20
  201 27 27
  202 8 8
  205 8 8
  206 8 8
  207 12 12
  208 12 12
  209 12 12
  210 24 24
  211 27 27
  212 27 27
  213 701 701
  214 118 118
  215 255 255
  216 39 39
  217 8 8
  218 27 27
  219 8 8
  220 8 8
  226 74 74
  227 78 78
  228 999 999
  229 141 141
  230 337 337
  231 39 39
  232 12 12
  233 31 31
  234 8 8
  238 35 35
  239 27 27
  241 8 8
  242 24 24
  243 24 24
  244 31 31
  246 59 59
  247 12 12
  248 20 20
  257 27 27
  259 12 12
  274 12 12
  292 55 55
  294 20 20
  437 16 16
//