ACCESSION: MSBNK-Waters-WA000312
RECORD_TITLE: Tianeptine; LC-ESI-Q; MS; POS; 75 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 75 V

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

PK$SPLASH: splash10-004l-0590000000-73f7ac4746f4e0dfc41a
PK$NUM_PEAK: 73
PK$PEAK: m/z int. rel.int.
  106 31 31
  108 8 8
  109 31 31
  110 20 20
  111 8 8
  116 8 8
  117 8 8
  120 145 145
  122 137 137
  123 8 8
  132 8 8
  134 16 16
  138 8 8
  143 16 16
  145 20 20
  150 8 8
  152 20 20
  157 8 8
  165 227 227
  166 71 71
  167 16 16
  170 8 8
  171 59 59
  173 35 35
  178 8 8
  184 24 24
  186 8 8
  190 8 8
  191 31 31
  192 114 114
  193 404 404
  194 39 39
  198 12 12
  199 16 16
  200 12 12
  201 8 8
  208 8 8
  209 8 8
  210 8 8
  211 39 39
  212 12 12
  213 168 168
  214 59 59
  215 55 55
  216 16 16
  218 8 8
  226 86 86
  227 59 59
  228 999 999
  229 133 133
  230 333 333
  231 43 43
  233 27 27
  235 8 8
  238 31 31
  239 59 59
  241 12 12
  242 8 8
  243 43 43
  244 27 27
  245 8 8
  246 106 106
  247 24 24
  248 39 39
  249 8 8
  257 31 31
  259 12 12
  274 16 16
  292 204 204
  293 16 16
  294 86 86
  295 8 8
  437 8 8
//