ACCESSION: MSBNK-Waters-WA000317
RECORD_TITLE: Tianeptine; LC-ESI-Q; MS; NEG; 30 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 NEGATIVE
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 30 V

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

PK$SPLASH: splash10-000i-0000900000-35ac0f7b69f0055ece07
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  201 20 20
  330 51 51
  331 8 8
  332 8 8
  356 8 8
  371 12 12
  435 999 999
  436 200 200
  437 313 313
  438 51 51
  439 8 8
  471 8 8
//