ACCESSION: MSBNK-Waters-WA000290
RECORD_TITLE: Sertraline; 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$NAME: Sertraline
CH$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 75 V

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

PK$SPLASH: splash10-0bvi-0900000000-21e3979edc605a2f1e1d
PK$NUM_PEAK: 42
PK$PEAK: m/z int. rel.int.
  101 16 16
  103 8 8
  105 8 8
  115 31 31
  116 12 12
  123 231 231
  124 63 63
  125 227 227
  126 31 31
  127 90 90
  128 353 353
  129 317 317
  130 27 27
  133 24 24
  135 16 16
  141 8 8
  145 27 27
  155 31 31
  159 999 999
  160 27 27
  161 686 686
  162 74 74
  163 114 114
  164 27 27
  165 8 8
  166 8 8
  168 12 12
  190 8 8
  191 8 8
  197 8 8
  200 39 39
  202 31 31
  203 20 20
  204 31 31
  205 59 59
  206 12 12
  212 12 12
  225 24 24
  227 8 8
  240 12 12
  275 12 12
  277 8 8
//