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MassBank Record: WA000973

Citalopram; LC-ESI-Q; MS; POS; 45 V

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

ACCESSION: WA000973
RECORD_TITLE: Citalopram; LC-ESI-Q; MS; POS; 45 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 45 V

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

PK$SPLASH: splash10-056r-0869000000-a5bea31fbc37b84d4043
PK$NUM_PEAK: 32
PK$PEAK: m/z int. rel.int.
  109 858 858
  110 35 35
  116 94 94
  117 8 8
  123 20 20
  133 8 8
  137 8 8
  144 12 12
  150 35 35
  156 27 27
  157 20 20
  166 47 47
  168 8 8
  221 20 20
  222 12 12
  234 63 63
  235 24 24
  236 12 12
  238 16 16
  242 16 16
  247 24 24
  250 12 12
  262 498 498
  263 82 82
  264 8 8
  280 55 55
  281 8 8
  307 47 47
  308 8 8
  325 999 999
  326 200 200
  327 20 20
//

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