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MassBank Record: WA000972

Citalopram; LC-ESI-Q; MS; POS; 60 V

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: WA000972
RECORD_TITLE: Citalopram; 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$NAME: Citalopram
CH$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 60 V

MS$DATA_PROCESSING: FIND_PEAK ignore rel.int. < 5

PK$SPLASH: splash10-0a4i-0950000000-a3ad0d74580ecb18372a
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  109 999 999
  110 55 55
  116 121 121
  117 8 8
  121 8 8
  123 20 20
  129 12 12
  130 8 8
  133 12 12
  140 12 12
  142 8 8
  144 12 12
  147 8 8
  150 27 27
  154 12 12
  156 35 35
  157 24 24
  166 71 71
  167 8 8
  168 8 8
  215 12 12
  218 8 8
  220 8 8
  221 47 47
  222 35 35
  227 20 20
  234 137 137
  235 51 51
  236 20 20
  238 35 35
  241 8 8
  242 39 39
  243 8 8
  246 8 8
  247 90 90
  248 12 12
  250 24 24
  260 8 8
  262 215 215
  263 35 35
  280 8 8
  307 20 20
  325 94 94
  326 20 20
//

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