MassBank Record: AU151303

Home Search Record Index Data Privacy Imprint


Citalopram; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n
metabolomics-usi visualisation

ACCESSION: AU151303
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; CE: 30 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1513

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$EXACT_MASS: 324.1637915 CH$SMILES: CN(C)CCCC1(OCC2=C1C=CC(=C2)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$LINK: CHEMSPIDER 2669 CH$LINK: COMPTOX DTXSID8022826
AC$INSTRUMENT: Bruker maXis Impact AC$INSTRUMENT_TYPE: LC-ESI-QTOF AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 278.2107 MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-03di-0291000000-c60cbea4e4e6acbb4599 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 109.0443 C7H6F+ 1 109.0448 -4.93 110.0478 C5H6N2O+ 1 110.0475 2.61 116.0487 C8H6N+ 2 116.0495 -6.76 117.0512 C3H7N3O2+ 1 117.0533 -17.67 123.0227 C10H3+ 2 123.0229 -1.86 123.0585 C8H8F+ 1 123.0605 -15.51 125.0372 C10H5+ 2 125.0386 -10.92 129.0684 C10H9+ 2 129.0699 -11.55 130.0643 C9H8N+ 2 130.0651 -6.05 133.0444 C9H6F+ 1 133.0448 -3.11 137.0759 C9H10F+ 1 137.0761 -1.56 140.0474 C10H6N+ 1 140.0495 -15.17 142.0636 C10H8N+ 2 142.0651 -10.69 144.0427 C9H6NO+ 1 144.0444 -12.08 147.0576 C8H7N2O+ 2 147.0553 15.71 154.0641 C11H8N+ 2 154.0651 -6.91 156.0797 C11H10N+ 2 156.0808 -6.77 157.0829 C6H11N3O2+ 1 157.0846 -10.95 159.0594 C11H8F+ 1 159.0605 -6.43 166.0636 C12H8N+ 2 166.0651 -9.16 167.0654 C7H9N3O2+ 1 167.0689 -20.89 168.0785 C12H10N+ 2 168.0808 -13.56 184.0744 C12H10NO+ 1 184.0757 -6.88 215.0847 C17H11+ 2 215.0855 -3.92 216.0877 C12H12N2O2+ 1 216.0893 -7.32 218.0603 C15H8NO+ 1 218.06 1.38 220.0679 C16H9F+ 2 220.0683 -1.93 221.0627 C15H8FN+ 1 221.0635 -3.87 222.0689 C15H9FN+ 1 222.0714 -11.18 223.0761 C15H10FN+ 1 223.0792 -13.84 224.0847 C15H11FN+ 1 224.087 -10.07 227.0716 C17H9N+ 2 227.073 -5.75 229.0888 C17H11N+ 2 229.0886 1.07 233.075 C17H10F+ 2 233.0761 -4.95 234.0698 C16H9FN+ 1 234.0714 -6.66 235.0733 C14H9N3O+ 3 235.074 -2.98 235.09 C17H12F+ 2 235.0918 -7.31 236.0869 C16H11FN+ 1 236.087 -0.65 238.065 C18H8N+ 2 238.0651 -0.69 239.0688 C18H9N+ 2 239.073 -17.23 240.0806 C18H10N+ 2 240.0808 -0.93 241.0862 C18H11N+ 2 241.0886 -9.79 242.0953 C18H12N+ 2 242.0964 -4.66 243.0985 C13H13N3O2+ 2 243.1002 -6.99 245.0742 C18H10F+ 2 245.0761 -7.73 246.0728 C17H9FN+ 1 246.0714 5.98 247.0779 C17H10FN+ 1 247.0792 -5.35 248.0811 C15H10N3O+ 3 248.0818 -3.12 249.0823 C16H10FN2+ 1 249.0823 0.1 250.1012 C17H13FN+ 1 250.1027 -5.96 251.1058 C17H14FN+ 1 251.1105 -18.51 260.0864 C18H11FN+ 1 260.087 -2.14 261.0934 C18H12FN+ 1 261.0948 -5.54 262.102 C18H13FN+ 1 262.1027 -2.47 263.1048 C18H14FN+ 1 263.1105 -21.68 264.1085 C17[13]CH14FN+ 1 264.1144 -22.43 268.115 C17H15FNO+ 2 268.1132 6.61 280.1126 C18H15FNO+ 1 280.1132 -2.34 307.1593 C20H20FN2+ 1 307.1605 -4.07 308.1637 C20H21FN2+ 1 308.1683 -15.01 325.17 C20H22FN2O+ 1 325.1711 -3.39 326.1731 C18H22N4O2+ 2 326.1737 -2.07 327.1739 C19H22FN3O+ 1 327.1741 -0.86 PK$NUM_PEAK: 63 PK$PEAK: m/z int. rel.int. 109.0443 1832 52 110.0478 372 10 116.0487 4092 116 117.0512 624 17 123.0227 692 19 123.0585 468 13 125.0372 308 8 129.0684 928 26 130.0643 512 14 133.0444 324 9 137.0759 376 10 140.0474 900 25 142.0636 820 23 144.0427 1072 30 147.0576 456 12 154.0641 728 20 156.0797 3740 106 157.0829 740 21 159.0594 428 12 166.0636 7920 225 167.0654 1200 34 168.0785 640 18 184.0744 1028 29 215.0847 1212 34 216.0877 416 11 218.0603 484 13 220.0679 452 12 221.0627 4308 122 222.0689 3160 89 223.0761 692 19 224.0847 384 10 227.0716 2956 84 229.0888 308 8 233.075 600 17 234.0698 14632 416 235.0733 2864 81 235.09 3172 90 236.0869 2316 65 238.065 3908 111 239.0688 1032 29 240.0806 800 22 241.0862 704 20 242.0953 5472 155 243.0985 936 26 245.0742 476 13 246.0728 716 20 247.0779 9776 278 248.0811 1764 50 249.0823 372 10 250.1012 2724 77 251.1058 516 14 260.0864 1724 49 261.0934 908 25 262.102 35092 999 263.1048 6804 193 264.1085 636 18 268.115 456 12 280.1126 1208 34 307.1593 3240 92 308.1637 620 17 325.17 11164 317 326.1731 3208 91 327.1739 504 14 //