MassBank Record: AU151304

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Citalopram; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+
Mass Spectrum
Chemical Structure
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ACCESSION: AU151304
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV AC$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$FOCUSED_ION: BASE_PEAK 278.2114 MS$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$SPLASH: splash10-00l2-0290000000-f2131534473e56b3c8a7 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 109.0442 C7H6F+ 1 109.0448 -5.46 110.0477 C5H6N2O+ 1 110.0475 2.39 115.0521 C9H7+ 1 115.0542 -18.07 116.0486 C8H6N+ 2 116.0495 -7.16 121.0443 C8H6F+ 1 121.0448 -4.02 123.0233 C10H3+ 2 123.0229 3.36 128.0611 C10H8+ 2 128.0621 -7.23 129.0693 C10H9+ 2 129.0699 -4.81 130.0643 C9H8N+ 2 130.0651 -6.4 133.0435 C9H6F+ 1 133.0448 -9.73 139.0531 C11H7+ 2 139.0542 -8.36 140.0491 C10H6N+ 2 140.0495 -2.97 141.0529 C5H7N3O2+ 1 141.0533 -3.01 142.0651 C10H8N+ 2 142.0651 -0.49 144.0434 C9H6NO+ 1 144.0444 -6.97 146.0531 C10H7F+ 1 146.0526 3.09 147.0613 C10H8F+ 1 147.0605 5.66 154.0644 C11H8N+ 2 154.0651 -4.47 156.0802 C11H10N+ 2 156.0808 -3.49 159.0589 C11H8F+ 2 159.0605 -9.92 166.0641 C12H8N+ 2 166.0651 -5.97 167.068 C7H9N3O2+ 1 167.0689 -5.42 170.0568 C11H8NO+ 1 170.06 -19.21 183.0602 C13H8F+ 1 183.0605 -1.24 190.064 C14H8N+ 2 190.0651 -6.05 195.0595 C14H8F+ 2 195.0605 -4.93 196.0654 C12H8N2O+ 2 196.0631 11.62 202.0773 C16H10+ 2 202.0777 -2.01 203.073 C15H9N+ 2 203.073 0.37 207.059 C15H8F+ 2 207.0605 -7.22 208.0557 C14H7FN+ 1 208.0557 0.05 209.0597 C14H8FN+ 1 209.0635 -18.47 209.0766 C15H10F+ 1 209.0761 2.36 215.0845 C17H11+ 2 215.0855 -4.57 216.0841 C13H11FNO+ 2 216.0819 9.88 218.059 C15H8NO+ 1 218.06 -4.68 219.0619 C16H8F+ 1 219.0605 6.46 220.0672 C16H9F+ 2 220.0683 -4.96 222.0694 C15H9FN+ 1 222.0714 -8.6 223.0738 C13H9N3O+ 3 223.074 -0.85 227.0723 C17H9N+ 2 227.073 -2.78 228.0768 C16[13]CH9N+ 1 228.0769 -0.26 233.0753 C17H10F+ 2 233.0761 -3.38 234.0709 C16H9FN+ 1 234.0714 -2.07 235.0753 C15[13]CH9FN+ 1 235.0753 0.26 236.0863 C16H11FN+ 1 236.087 -3.14 237.0564 C18H7N+ 2 237.0573 -3.75 237.0932 C16H12FN+ 1 237.0948 -6.72 238.0661 C15H9FNO+ 2 238.0663 -0.7 239.0677 C18H9N+ 1 239.073 -22.11 240.08 C18H10N+ 2 240.0808 -3.2 241.087 C18H11N+ 2 241.0886 -6.75 242.0953 C18H12N+ 2 242.0964 -4.79 243.0987 C18H13N+ 1 243.1043 -22.69 244.0711 C18H9F+ 2 244.0683 11.73 245.072 C16H9N2O+ 2 245.0709 4.38 246.0714 C17H9FN+ 1 246.0714 0.14 247.0788 C17H10FN+ 1 247.0792 -1.46 248.0827 C16[13]CH10FN+ 1 248.0831 -1.34 249.0894 C17H12FN+ 1 249.0948 -21.81 250.1037 C17H13FN+ 1 250.1027 4.05 251.105 C17H14FN+ 1 251.1105 -22.02 260.0864 C18H11FN+ 1 260.087 -2.18 261.0941 C18H12FN+ 1 261.0948 -2.87 262.1017 C18H13FN+ 1 262.1027 -3.48 263.1061 C17[13]CH13FN+ 1 263.1066 -1.7 307.1581 C20H20FN2+ 1 307.1605 -7.78 325.1717 C20H22FN2O+ 1 325.1711 1.88 PK$NUM_PEAK: 68 PK$PEAK: m/z int. rel.int. 109.0442 1896 98 110.0477 392 20 115.0521 344 17 116.0486 3716 193 121.0443 448 23 123.0233 816 42 128.0611 360 18 129.0693 1476 76 130.0643 664 34 133.0435 548 28 139.0531 456 23 140.0491 3040 158 141.0529 660 34 142.0651 920 47 144.0434 828 43 146.0531 456 23 147.0613 428 22 154.0644 1196 62 156.0802 2548 132 159.0589 640 33 166.0641 9652 502 167.068 1500 78 170.0568 312 16 183.0602 500 26 190.064 488 25 195.0595 580 30 196.0654 304 15 202.0773 496 25 203.073 348 18 207.059 520 27 208.0557 516 26 209.0597 388 20 209.0766 384 20 215.0845 2768 144 216.0841 632 32 218.059 1976 102 219.0619 352 18 220.0672 2720 141 222.0694 4520 235 223.0738 620 32 227.0723 7256 378 228.0768 1836 95 233.0753 1428 74 234.0709 19176 999 235.0753 3780 196 236.0863 1768 92 237.0564 472 24 237.0932 340 17 238.0661 2684 139 239.0677 544 28 240.08 2344 122 241.087 2184 113 242.0953 3308 172 243.0987 1092 56 244.0711 532 27 245.072 840 43 246.0714 4352 226 247.0788 18316 954 248.0827 2812 146 249.0894 380 19 250.1037 2004 104 251.105 456 23 260.0864 1612 83 261.0941 2352 122 262.1017 9144 476 263.1061 1872 97 307.1581 316 16 325.1717 408 21 //