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MassBank Record: MSBNK-Athens_Univ-AU151304

Citalopram; LC-ESI-QTOF; MS2; CE: 40 eV; R=35000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-Athens_Univ-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
//

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