MassBank Record: MSBNK-Waters-WA000971
ACCESSION: MSBNK-Waters-WA000971
RECORD_TITLE: Citalopram; LC-ESI-Q; MS; POS; 75 V, 90 V
DATE: 2016.01.19 (Created 2007.08.01, modified 2011.05.06)
AUTHORS: Nihon Waters K.K.
LICENSE: CC BY-NC
CH$NAME: Citalopram
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C20H21FN2O
CH$EXACT_MASS: 324.16379
CH$SMILES: CN(C)CCCC(O1)(c(c3)ccc(F)c3)c(c2)c(cc(C#N)c2)C1
CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3/t20-/m0/s1
CH$LINK: CAS
59729-33-8
CH$LINK: INCHIKEY
WSEQXVZVJXJVFP-FQEVSTJZSA-N
CH$LINK: COMPTOX
DTXSID8048440
AC$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$CHROMATOGRAPHY: RETENTION_TIME 13.500 min
AC$CHROMATOGRAPHY: COLUMN_NAME 2.1 mm id - 3. 5{mu}m XTerra C18MS
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 35 C
AC$CHROMATOGRAPHY: SAMPLING_CONE 75 V, 90 V
MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5
PK$SPLASH: splash10-0a4i-0960000000-0e1eb7b0171f424c1a32
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
103 12 12
109 999 999
110 51 51
116 141 141
117 8 8
121 16 16
123 27 27
128 12 12
129 35 35
130 12 12
133 16 16
140 47 47
141 8 8
142 12 12
144 12 12
146 8 8
150 20 20
154 20 20
156 27 27
157 20 20
159 8 8
166 90 90
167 12 12
183 8 8
190 16 16
195 8 8
202 8 8
203 8 8
207 8 8
208 8 8
209 8 8
215 27 27
216 8 8
218 31 31
220 43 43
221 90 90
222 59 59
223 12 12
227 67 67
228 16 16
233 16 16
234 161 161
235 63 63
236 20 20
237 8 8
238 35 35
240 20 20
241 24 24
242 31 31
245 8 8
246 71 71
247 172 172
248 31 31
250 24 24
260 12 12
261 20 20
262 78 78
263 12 12
325 8 8
//
system version 2.2.6-SNAPSHOT