MassBank Record: MSBNK-Waters-WA000293
ACCESSION: MSBNK-Waters-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
//
system version 2.2.6-SNAPSHOT