ACCESSION: MSBNK-Waters-WA000292
RECORD_TITLE: Sertraline; LC-ESI-Q; MS; POS; 45 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Sertraline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C₁₇H₁₇Cl₂N
CH$EXACT_MASS: 305.07380
CH$SMILES: CNC(C2)c(c3)c(ccc3)C(C2)c(c1)cc(Cl)c(Cl)c1
CH$IUPAC: InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1
CH$LINK: CAS 79617-96-2
CH$LINK: INCHIKEY VGKDLMBJGBXTGI-SJCJKPOMSA-N
CH$LINK: COMPTOX DTXSID6023577

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 14.700 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 45 V

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

PK$SPLASH: splash10-06vi-0920000000-fc5b35e0a61462346229
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  115 43 43
  125 145 145
  127 55 55
  129 709 709
  130 55 55
  141 8 8
  159 999 999
  160 31 31
  161 662 662
  162 39 39
  163 106 106
  164 8 8
  197 27 27
  199 16 16
  200 51 51
  202 31 31
  204 12 12
  239 8 8
  240 16 16
  241 39 39
  242 8 8
  243 12 12
  266 16 16
  272 8 8
  275 298 298
  276 35 35
  277 208 208
  278 27 27
  279 31 31
  306 31 31
  308 24 24
//