MassBank Record: WA000290



 Sertraline; LC-ESI-Q; MS; POS; 75 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: Copyright 2007-2011 Nihon Waters K.K.

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$LINK: CAS 79617-96-2
AC$INSTRUMENT: ZQ, Waters AC$INSTRUMENT_TYPE: LC-ESI-Q AC$CHROMATOGRAPHY: RETENTION_TIME 14.700 min AC$MASS_SPECTROMETRY: MS_TYPE MS AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C AC$MASS_SPECTROMETRY: IONIZATION ESI AC$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 //