ACCESSION: MSBNK-Waters-WA000313
RECORD_TITLE: Tianeptine; 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$NAME: Tianeptine
CH$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 60 V

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

PK$SPLASH: splash10-0006-0190000000-95cfecfca240f32b4543
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  106 27 27
  107 8 8
  109 31 31
  120 98 98
  122 141 141
  123 8 8
  145 16 16
  165 27 27
  166 8 8
  170 12 12
  171 39 39
  172 8 8
  173 27 27
  184 8 8
  186 8 8
  192 16 16
  193 121 121
  194 12 12
  200 8 8
  211 16 16
  213 20 20
  214 24 24
  215 8 8
  216 8 8
  226 51 51
  227 24 24
  228 693 693
  229 71 71
  230 219 219
  231 27 27
  233 16 16
  238 20 20
  239 71 71
  240 8 8
  241 8 8
  243 35 35
  244 16 16
  245 8 8
  246 102 102
  247 20 20
  248 35 35
  249 8 8
  257 31 31
  259 8 8
  274 24 24
  276 8 8
  292 999 999
  293 121 121
  294 404 404
  295 51 51
  296 20 20
  333 8 8
  437 12 12
  459 8 8
//