MassBank Record: UF411802



 Citalopram; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF411802
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4118

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: CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1 CH$IUPAC: InChI=1S/C20H21FN2O/c1-23(2)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-24-20/h4-9,12H,3,10-11,14H2,1-2H3 CH$LINK: CAS 59729-33-8 CH$LINK: CHEBI 3723 CH$LINK: KEGG D07704 CH$LINK: PUBCHEM CID:2771 CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 2669
AC$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 80 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 19.979 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 260.1644 MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0a4i-0970000000-1c68a33d62afa4612071 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 70.0649 C4H8N+ 1 70.0651 -2.79 72.0807 C4H10N+ 1 72.0808 -0.59 83.0291 C5H4F+ 1 83.0292 -0.36 84.0808 C5H10N+ 1 84.0808 0.8 97.0449 C6H6F+ 1 97.0448 0.67 103.0543 C8H7+ 1 103.0542 0.75 109.0448 C7H6F+ 1 109.0448 -0.1 116.0495 C8H6N+ 1 116.0495 0.16 121.0449 C8H6F+ 1 121.0448 1.19 123.024 C7H4FO+ 1 123.0241 -0.24 123.0607 C8H8F+ 1 123.0605 1.74 129.07 C10H9+ 1 129.0699 0.74 130.065 C9H8N+ 1 130.0651 -1.02 133.045 C9H6F+ 1 133.0448 1.48 135.0606 C9H8F+ 1 135.0605 1.29 140.0496 C10H6N+ 1 140.0495 0.82 142.0652 C10H8N+ 1 142.0651 0.73 144.0449 C9H6NO+ 1 144.0444 3.26 146.0527 C10H7F+ 1 146.0526 0.5 147.0599 C10H8F+ 1 147.0605 -3.9 154.0653 C11H8N+ 1 154.0651 0.83 156.0808 C11H10N+ 1 156.0808 0.24 159.0607 C11H8F+ 1 159.0605 1.39 166.0653 C12H8N+ 1 166.0651 0.9 183.0608 C13H8F+ 1 183.0605 1.79 190.0651 C14H8N+ 1 190.0651 0.06 203.0727 C15H9N+ 1 203.073 -1.44 209.076 C15H10F+ 1 209.0761 -0.59 215.0856 C17H11+ 2 215.0855 0.56 218.0601 C15H8NO+ 1 218.06 0.35 220.0559 C15H7FN+ 1 220.0557 0.8 220.0685 C16H9F+ 1 220.0683 1.06 221.0637 C15H8FN+ 1 221.0635 0.71 222.0715 C15H9FN+ 1 222.0714 0.56 223.0913 C16H12F+ 1 223.0918 -1.94 227.073 C17H9N+ 2 227.073 0.43 233.0764 C17H10F+ 1 233.0761 1.32 234.0715 C16H9FN+ 1 234.0714 0.59 235.0924 C17H12F+ 1 235.0918 2.71 236.0881 C16H11FN+ 1 236.087 4.51 237.0587 C15H8FNO+ 1 237.0584 0.91 238.0665 C15H9FNO+ 1 238.0663 1.02 242.0966 C18H12N+ 2 242.0964 0.65 245.0635 C17H8FN+ 1 245.0635 -0.04 245.0765 C18H10F+ 1 245.0761 1.5 246.0715 C17H9FN+ 1 246.0714 0.7 247.0793 C17H10FN+ 1 247.0792 0.63 250.1028 C17H13FN+ 1 250.1027 0.66 259.0795 C18H10FN+ 1 259.0792 1.06 260.0874 C18H11FN+ 1 260.087 1.58 261.0951 C18H12FN+ 1 261.0948 1.16 262.1026 C18H13FN+ 1 262.1027 -0.07 PK$NUM_PEAK: 52 PK$PEAK: m/z int. rel.int. 70.0649 7406.8 2 72.0807 11304.2 3 83.0291 38860.3 12 84.0808 34009.1 10 97.0449 13973.4 4 103.0543 46071.7 14 109.0448 3121879.8 999 116.0495 575330.6 184 121.0449 56570.6 18 123.024 34949.7 11 123.0607 18374.9 5 129.07 78601.9 25 130.065 25601.6 8 133.045 43131.9 13 135.0606 14598.6 4 140.0496 240584.5 76 142.0652 37539.5 12 144.0449 15862.9 5 146.0527 19814.3 6 147.0599 9631.5 3 154.0653 57897.6 18 156.0808 48169.7 15 159.0607 24817.7 7 166.0653 346473.7 110 183.0608 45585.1 14 190.0651 95827.2 30 203.0727 26504.9 8 209.076 14028.3 4 215.0856 121076 38 218.0601 74792.9 23 220.0559 76416.8 24 220.0685 176748.3 56 221.0637 393676.2 125 222.0715 114610 36 223.0913 15085.4 4 227.073 499111.5 159 233.0764 120546.2 38 234.0715 654625.1 209 235.0924 14706.7 4 236.0881 9087.9 2 237.0587 48750.4 15 238.0665 40314 12 242.0966 32178 10 245.0635 60977 19 245.0765 15000.3 4 246.0715 734730.8 235 247.0793 681913.9 218 250.1028 27106.3 8 259.0795 24177.3 7 260.0874 88880.2 28 261.0951 95964 30 262.1026 61831.5 19 //