ACCESSION: MSBNK-Eawag-EA290104
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-0bt9-0981000000-1eba423765a46f1dd6b9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.1
  84.0809 C5H10N+ 1 84.0808 1.36
  109.0448 C7H6F+ 1 109.0448 0.41
  116.0494 C8H6N+ 1 116.0495 -0.22
  121.045 C8H6F+ 1 121.0448 1.78
  123.024 C7H4FO+ 1 123.0241 -0.48
  130.0647 C9H8N+ 1 130.0651 -3.2
  142.0654 C10H8N+ 1 142.0651 1.86
  144.0448 C9H6NO+ 1 144.0444 3.19
  154.0658 C11H8N+ 2 154.0651 4.51
  156.0807 C11H10N+ 1 156.0808 -0.23
  166.065 C12H8N+ 1 166.0651 -0.58
  168.0802 C12H10N+ 1 168.0808 -3.43
  184.0749 C12H10NO+ 1 184.0757 -4.13
  221.0635 C15H8FN+ 1 221.0635 -0.18
  222.0717 C15H9FN+ 1 222.0714 1.74
  227.0729 C17H9N+ 1 227.073 -0.36
  234.0713 C16H9FN+ 1 234.0714 -0.27
  235.0915 C17H12F+ 1 235.0918 -0.96
  236.0865 C16H11FN+ 1 236.087 -2.01
  238.0664 C15H9FNO+ 1 238.0663 0.59
  242.0963 C18H12N+ 1 242.0964 -0.64
  245.077 C18H10F+ 1 245.0761 3.69
  247.079 C17H10FN+ 1 247.0792 -0.68
  250.1027 C17H13FN+ 1 250.1027 0.34
  260.0864 C18H11FN+ 1 260.087 -2.25
  262.1025 C18H13FN+ 1 262.1027 -0.44
  280.1131 C18H15FNO+ 1 280.1132 -0.42
  307.1604 C20H20FN2+ 1 307.1605 -0.47
  325.1713 C20H22FN2O+ 1 325.1711 0.84
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  58.0651 358460.3 51
  84.0809 80718.3 11
  109.0448 6950207.9 999
  116.0494 953415.3 137
  121.045 46991.8 6
  123.024 65149.8 9
  130.0647 51861.1 7
  142.0654 43628 6
  144.0448 76976.4 11
  154.0658 42056.1 6
  156.0807 330543.5 47
  166.065 784990.2 112
  168.0802 54308 7
  184.0749 54732 7
  221.0635 392684.5 56
  222.0717 203682.1 29
  227.0729 128483.3 18
  234.0713 1312346 188
  235.0915 273921.5 39
  236.0865 219910.8 31
  238.0664 286574.5 41
  242.0963 548405 78
  245.077 37490.4 5
  247.079 833869.6 119
  250.1027 281514 40
  260.0864 106017.8 15
  262.1025 4255574.1 611
  280.1131 133995.6 19
  307.1604 323954.5 46
  325.1713 1707597.3 245
//