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
//