ACCESSION: MSBNK-Waters-WA000289
RECORD_TITLE: Sertraline; LC-ESI-Q; MS; POS; 90 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 90 V

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

PK$SPLASH: splash10-00b9-0900000000-b314ff97009a579e93ca
PK$NUM_PEAK: 61
PK$PEAK: m/z int. rel.int.
  101 102 102
  102 59 59
  103 27 27
  104 16 16
  105 24 24
  107 12 12
  109 12 12
  111 8 8
  114 8 8
  115 90 90
  116 20 20
  118 39 39
  123 999 999
  124 306 306
  125 462 462
  126 153 153
  127 172 172
  128 862 862
  129 219 219
  130 24 24
  133 141 141
  135 90 90
  136 8 8
  137 16 16
  140 20 20
  141 12 12
  142 8 8
  145 59 59
  155 71 71
  156 8 8
  159 858 858
  160 24 24
  161 611 611
  162 86 86
  163 106 106
  164 59 59
  165 27 27
  166 16 16
  168 27 27
  174 8 8
  176 12 12
  178 24 24
  179 8 8
  189 35 35
  190 55 55
  191 20 20
  199 8 8
  200 35 35
  202 59 59
  203 74 74
  204 59 59
  205 59 59
  206 8 8
  212 24 24
  214 8 8
  225 59 59
  226 8 8
  227 20 20
  246 12 12
  275 12 12
  277 8 8
//