ACCESSION: MSBNK-Waters-WA000291
RECORD_TITLE: Sertraline; 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$NAME: Sertraline
CH$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 60 V

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

PK$SPLASH: splash10-0bvi-0900000000-4b45cbb8b73433c34a1a
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  115 24 24
  123 16 16
  125 141 141
  127 55 55
  128 63 63
  129 541 541
  130 43 43
  141 8 8
  145 8 8
  155 8 8
  159 999 999
  160 31 31
  161 674 674
  162 55 55
  163 110 110
  164 16 16
  166 8 8
  197 20 20
  199 12 12
  200 43 43
  202 27 27
  204 16 16
  205 27 27
  206 8 8
  240 24 24
  241 8 8
  242 8 8
  266 8 8
  275 35 35
  277 24 24
  306 12 12
  308 8 8
//