ACCESSION: MSBNK-Eawag-EA290114
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 35%; R=30000; [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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
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$SPLASH: splash10-03di-0391000000-e7862ea10a18e5771adc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0448 C7H6F+ 1 109.0448 -0.14
  116.0494 C8H6N+ 1 116.0495 -0.31
  123.024 C7H4FO+ 1 123.0241 -0.73
  125.0395 C7H6FO+ 1 125.0397 -2.15
  130.0653 C9H8N+ 1 130.0651 1.11
  144.0443 C9H6NO+ 1 144.0444 -0.56
  156.0807 C11H10N+ 1 156.0808 -0.68
  159.0604 C11H8F+ 1 159.0605 -0.47
  166.065 C12H8N+ 1 166.0651 -0.76
  168.0809 C12H10N+ 1 168.0808 0.62
  184.0755 C12H10NO+ 1 184.0757 -0.87
  221.0633 C15H8FN+ 1 221.0635 -0.99
  222.0713 C15H9FN+ 1 222.0714 -0.2
  224.0868 C15H11FN+ 1 224.087 -0.73
  234.0711 C16H9FN+ 1 234.0714 -1.17
  235.0914 C17H12F+ 1 235.0918 -1.51
  236.0868 C16H11FN+ 1 236.087 -0.65
  238.066 C15H9FNO+ 2 238.0663 -1.09
  242.0962 C18H12N+ 1 242.0964 -0.97
  247.0791 C17H10FN+ 1 247.0792 -0.44
  250.1024 C17H13FN+ 1 250.1027 -1.14
  260.0865 C18H11FN+ 1 260.087 -2.09
  262.1026 C18H13FN+ 1 262.1027 -0.09
  280.113 C18H15FNO+ 1 280.1132 -0.67
  307.1602 C20H20FN2+ 1 307.1605 -1.02
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  109.0448 3063789.5 300
  116.0494 729464.1 71
  123.024 90520.6 8
  125.0395 12038.1 1
  130.0653 13992 1
  144.0443 49221.6 4
  156.0807 245410.1 24
  159.0604 58472.3 5
  166.065 400659.7 39
  168.0809 23681.1 2
  184.0755 102406.9 10
  221.0633 73230.6 7
  222.0713 30628 3
  224.0868 71483 7
  234.0711 424255.4 41
  235.0914 81844.3 8
  236.0868 91288.9 8
  238.066 72219 7
  242.0962 75698.2 7
  247.0791 64576.4 6
  250.1024 132215.5 12
  260.0865 23431.4 2
  262.1026 10181833 999
  280.113 2375375.7 233
  307.1602 1553927.8 152
//