MassBank Record: AU151305

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Citalopram; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU151305
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV AC$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 6.7 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$FOCUSED_ION: BASE_PEAK 278.2113 MS$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$SPLASH: splash10-00mk-0390000000-e6cd61150feeca1d2867 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 109.0445 C7H6F+ 1 109.0448 -2.96 116.0482 C8H6N+ 2 116.0495 -10.93 117.0516 C3H7N3O2+ 1 117.0533 -14.75 121.0446 C8H6F+ 1 121.0448 -1.52 123.0243 C7H4FO+ 2 123.0241 1.7 127.0539 C10H7+ 2 127.0542 -2.34 128.0605 C10H8+ 2 128.0621 -11.96 129.0693 C10H9+ 2 129.0699 -4.75 130.0641 C9H8N+ 2 130.0651 -7.55 133.0444 C9H6F+ 1 133.0448 -3.33 139.0532 C11H7+ 2 139.0542 -7.07 140.0484 C10H6N+ 2 140.0495 -7.67 141.053 C5H7N3O2+ 1 141.0533 -1.83 142.064 C10H8N+ 2 142.0651 -7.84 144.0431 C9H6NO+ 1 144.0444 -9.28 145.0643 C10H9O+ 1 145.0648 -3.04 146.0517 C10H7F+ 1 146.0526 -6.6 153.0568 C11H7N+ 2 153.0573 -3.25 154.0647 C11H8N+ 2 154.0651 -2.79 155.0596 C10H7N2+ 2 155.0604 -5.13 156.0801 C11H10N+ 2 156.0808 -4.57 159.0589 C11H8F+ 2 159.0605 -9.62 166.0642 C12H8N+ 2 166.0651 -5.6 167.0671 C7H9N3O2+ 1 167.0689 -10.9 173.0519 C10H6FN2+ 1 173.051 5.46 183.0599 C13H8F+ 1 183.0605 -3.03 189.0697 C15H9+ 2 189.0699 -0.83 190.0648 C14H8N+ 2 190.0651 -1.95 191.0666 C9H9N3O2+ 1 191.0689 -12.44 195.0602 C14H8F+ 1 195.0605 -1.52 196.0665 C14H9F+ 2 196.0683 -9.06 202.0766 C16H10+ 2 202.0777 -5.58 203.0753 C12H10FNO+ 2 203.0741 5.98 207.0606 C15H8F+ 1 207.0605 0.51 208.055 C14H7FN+ 1 208.0557 -3.27 209.0622 C14H8FN+ 1 209.0635 -6.19 209.073 C13H9N2O+ 2 209.0709 9.89 213.0688 C17H9+ 2 213.0699 -4.95 214.0654 C16H8N+ 2 214.0651 1.34 215.0851 C17H11+ 2 215.0855 -2.1 216.0828 C13H11FNO+ 2 216.0819 4.07 218.059 C15H8NO+ 1 218.06 -4.8 219.0637 C16H8F+ 2 219.0605 14.7 220.0672 C16H9F+ 2 220.0683 -5.12 222.0685 C15H9FN+ 1 222.0714 -12.81 223.0755 C15H10FN+ 1 223.0792 -16.53 223.0904 C16H12F+ 2 223.0918 -6.16 226.0627 C17H8N+ 2 226.0651 -10.93 227.0725 C17H9N+ 2 227.073 -2.13 228.0771 C16[13]CH9N+ 1 228.0769 0.87 229.0814 C13H10FN2O+ 1 229.0772 18.62 232.0558 C16H7FN+ 1 232.0557 0.31 233.0746 C17H10F+ 2 233.0761 -6.44 235.0774 C16H10FN+ 1 235.0792 -7.69 236.0842 C16H11FN+ 1 236.087 -11.85 237.0592 C15H8FNO+ 2 237.0584 3.02 238.0661 C15H9FNO+ 2 238.0663 -0.56 240.0799 C18H10N+ 2 240.0808 -3.45 241.0868 C18H11N+ 2 241.0886 -7.33 242.095 C18H12N+ 2 242.0964 -5.97 244.0693 C18H9F+ 1 244.0683 4.35 245.0652 C17H8FN+ 1 245.0635 6.71 247.0777 C17H10FN+ 1 247.0792 -6.12 248.0833 C16[13]CH10FN+ 1 248.0831 0.77 249.0832 C16H10FN2+ 1 249.0823 3.97 250.1031 C17H13FN+ 1 250.1027 1.77 258.0712 C18H9FN+ 1 258.0714 -0.61 259.0783 C18H10FN+ 1 259.0792 -3.37 260.0879 C18H11FN+ 1 260.087 3.48 261.0938 C18H12FN+ 1 261.0948 -3.98 262.1023 C18H13FN+ 1 262.1027 -1.29 263.1068 C18H14FN+ 1 263.1105 -14.04 PK$NUM_PEAK: 72 PK$PEAK: m/z int. rel.int. 109.0445 1028 75 116.0482 2540 186 117.0516 308 22 121.0446 480 35 123.0243 644 47 127.0539 340 24 128.0605 840 61 129.0693 1640 120 130.0641 600 43 133.0444 920 67 139.0532 896 65 140.0484 4644 340 141.053 640 46 142.064 428 31 144.0431 448 32 145.0643 300 21 146.0517 396 29 153.0568 320 23 154.0647 672 49 155.0596 416 30 156.0801 684 50 159.0589 432 31 166.0642 5660 414 167.0671 612 44 173.0519 328 24 183.0599 648 47 189.0697 412 30 190.0648 1484 108 191.0666 552 40 195.0602 884 64 196.0665 332 24 202.0766 1064 77 203.0753 552 40 207.0606 1680 123 208.055 2132 156 209.0622 572 41 209.073 340 24 213.0688 416 30 214.0654 1108 81 215.0851 2620 191 216.0828 636 46 218.059 1608 117 219.0637 480 35 220.0672 3140 229 222.0685 2952 216 223.0755 632 46 223.0904 488 35 226.0627 388 28 227.0725 8704 637 228.0771 2412 176 229.0814 560 41 232.0558 812 59 233.0746 2136 156 235.0774 3864 283 236.0842 912 66 237.0592 936 68 238.0661 1204 88 240.0799 3340 244 241.0868 1964 143 242.095 1120 82 244.0693 768 56 245.0652 1424 104 247.0777 13640 999 248.0833 2556 187 249.0832 424 31 250.1031 424 31 258.0712 480 35 259.0783 392 28 260.0879 1564 114 261.0938 1832 134 262.1023 1640 120 263.1068 328 24 //