ACCESSION: MSBNK-Eawag-EA290110
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 45%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-0bt9-0981000000-011dbb85d8e791486397
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.79
  84.0807 C5H10N+ 1 84.0808 -0.9
  109.0448 C7H6F+ 1 109.0448 -0.04
  116.0494 C8H6N+ 1 116.0495 -0.57
  121.0447 C8H6F+ 1 121.0448 -0.95
  123.0241 C7H4FO+ 1 123.0241 0
  123.0603 C8H8F+ 1 123.0605 -1.01
  130.065 C9H8N+ 1 130.0651 -0.97
  133.0454 C9H6F+ 1 133.0448 4.32
  140.0492 C10H6N+ 1 140.0495 -1.68
  142.0652 C10H8N+ 1 142.0651 0.38
  144.0444 C9H6NO+ 1 144.0444 -0.07
  147.0605 C10H8F+ 1 147.0605 0.1
  154.0651 C11H8N+ 1 154.0651 0.09
  156.0806 C11H10N+ 1 156.0808 -1.06
  166.065 C12H8N+ 1 166.0651 -0.76
  168.0805 C12H10N+ 1 168.0808 -1.4
  184.0757 C12H10NO+ 1 184.0757 0.05
  215.0856 C17H11+ 1 215.0855 0.29
  221.0634 C15H8FN+ 1 221.0635 -0.4
  222.0711 C15H9FN+ 1 222.0714 -1.32
  224.0869 C15H11FN+ 1 224.087 -0.33
  227.0728 C17H9N+ 1 227.073 -0.66
  234.0712 C16H9FN+ 1 234.0714 -0.61
  235.0916 C17H12F+ 1 235.0918 -0.45
  236.0868 C16H11FN+ 1 236.087 -0.74
  238.0661 C15H9FNO+ 2 238.0663 -0.79
  240.0817 C18H10N+ 2 240.0808 3.72
  241.0879 C18H11N+ 1 241.0886 -2.82
  242.0963 C18H12N+ 1 242.0964 -0.35
  245.0761 C18H10F+ 1 245.0761 0.06
  247.079 C17H10FN+ 1 247.0792 -0.56
  250.1024 C17H13FN+ 1 250.1027 -0.86
  260.0869 C18H11FN+ 1 260.087 -0.25
  261.0942 C18H12FN+ 1 261.0948 -2.22
  262.1024 C18H13FN+ 1 262.1027 -0.82
  280.1138 C18H15FNO+ 1 280.1132 2.08
  307.1603 C20H20FN2+ 1 307.1605 -0.63
  325.1705 C20H22FN2O+ 1 325.1711 -1.59
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  58.0651 354811.9 55
  84.0807 65294.5 10
  109.0448 6356108.3 999
  116.0494 942274.2 148
  121.0447 55562.4 8
  123.0241 69458.1 10
  123.0603 57655.8 9
  130.065 61995.8 9
  133.0454 20459.8 3
  140.0492 72349.4 11
  142.0652 28613.8 4
  144.0444 79167.9 12
  147.0605 46167 7
  154.0651 53579.5 8
  156.0806 339874.2 53
  166.065 659337.9 103
  168.0805 61460.7 9
  184.0757 32586.1 5
  215.0856 76103.2 11
  221.0634 333974.9 52
  222.0711 217776.3 34
  224.0869 42678.1 6
  227.0728 133260.6 20
  234.0712 1374812.3 216
  235.0916 238873.8 37
  236.0868 172369.3 27
  238.0661 288812.6 45
  240.0817 34058.2 5
  241.0879 56335.1 8
  242.0963 505638 79
  245.0761 34778.2 5
  247.079 767675.3 120
  250.1024 242825 38
  260.0869 100392.7 15
  261.0942 60721.7 9
  262.1024 3819863.6 600
  280.1138 88417.3 13
  307.1603 350902 55
  325.1705 1400572.3 220
//