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MassBank Record: WA000293

Sertraline; LC-ESI-Q; MS; POS; 30 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA000293
RECORD_TITLE: Sertraline; LC-ESI-Q; MS; POS; 30 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC

CH$NAME: Sertraline
CH$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 30 V

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

PK$SPLASH: splash10-004i-0191000000-71192cccc0ecd4024d08
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  115 16 16
  125 27 27
  127 8 8
  129 208 208
  130 16 16
  159 125 125
  161 78 78
  163 8 8
  197 8 8
  200 12 12
  202 8 8
  241 121 121
  242 12 12
  243 43 43
  257 8 8
  266 20 20
  272 35 35
  275 999 999
  276 129 129
  277 666 666
  278 86 86
  279 110 110
  280 20 20
  306 165 165
  307 20 20
  308 114 114
  309 16 16
  310 20 20
//

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