MassBank Record: MSBNK-Waters-WA000291
ACCESSION: MSBNK-Waters-WA000291
RECORD_TITLE: Sertraline; LC-ESI-Q; MS; POS; 60 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 60 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0bvi-0900000000-4b45cbb8b73433c34a1a
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
115 24 24
123 16 16
125 141 141
127 55 55
128 63 63
129 541 541
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155 8 8
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161 674 674
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202 27 27
204 16 16
205 27 27
206 8 8
240 24 24
241 8 8
242 8 8
266 8 8
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277 24 24
306 12 12
308 8 8
//
system version 2.2.8-SNAPSHOT