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MassBank Record: MSBNK-Athens_Univ-AU151303

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)

ACCESSION: MSBNK-Athens_Univ-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
//

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