MassBank Record: WA000289



 Sertraline; LC-ESI-Q; MS; POS; 90 V 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: 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: 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 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 //