ACCESSION: MSBNK-Eawag-EA290103
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 30%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2901

CH$NAME: Citalopram
CH$NAME: 1-[3-(dimethylamino)propyl]-1-(4-fluorophenyl)-3H-2-benzofuran-5-carbonitrile
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₂₀H₂₁FN₂O
CH$EXACT_MASS: 324.1638
CH$SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3
CH$LINK: CAS 59729-33-8
CH$LINK: CHEBI 3723
CH$LINK: HMDB HMDB05038
CH$LINK: KEGG D07704
CH$LINK: PUBCHEM CID:2771
CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2669
CH$LINK: COMPTOX DTXSID8022826

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 325.1719
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-004i-0129000000-60abdaff2f5d8f72e271
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -1.13
  109.0448 C7H6F+ 1 109.0448 0.14
  116.0495 C8H6N+ 1 116.0495 0.04
  123.0242 C7H4FO+ 1 123.0241 1.47
  156.0808 C11H10N+ 1 156.0808 -0.04
  166.0652 C12H8N+ 1 166.0651 0.69
  234.0711 C16H9FN+ 1 234.0714 -0.87
  236.0865 C16H11FN+ 1 236.087 -2.22
  238.0671 C15H9FNO+ 1 238.0663 3.37
  242.0959 C18H12N+ 1 242.0964 -2.25
  250.103 C17H13FN+ 1 250.1027 1.3
  262.1026 C18H13FN+ 1 262.1027 -0.28
  280.1132 C18H15FNO+ 1 280.1132 0
  307.1598 C20H20FN2+ 1 307.1605 -2.39
  325.1711 C20H22FN2O+ 1 325.1711 0.01
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  58.0651 71374.3 5
  109.0448 2059686 146
  116.0495 272131.6 19
  123.0242 36978.4 2
  156.0808 122575.9 8
  166.0652 203908.3 14
  234.0711 203735.1 14
  236.0865 36304.5 2
  238.0671 51077.2 3
  242.0959 37105.8 2
  250.103 56501.5 4
  262.1026 3776551.1 269
  280.1132 284365 20
  307.1598 301879 21
  325.1711 14015380.8 999
//