ACCESSION: MSBNK-Athens_Univ-AU151306
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; CE: Ramp 22.1-33.2 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 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=CC(=CC=C12)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$LINK: CHEBI 77397
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 22.1-33.2 eV
AC$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 6.324 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$FOCUSED_ION: BASE_PEAK 325.1717
MS$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: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0bvi-0896000000-4bd4f268bd342d7ed5c8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0647 C3H8N+ 1 58.0651 -7.13
  72.0801 C4H10N+ 1 72.0808 -9.22
  84.0803 C5H10N+ 2 84.0808 -5.49
  109.0463 C7H6F+ 1 109.0448 13.45
  110.0492 C6[13]CH6F+ 1 110.0487 4.25
  116.0502 C8H6N+ 2 116.0495 5.99
  117.0532 C7[13]CH6N+ 1 117.0534 -1.24
  121.0445 C8H6F+ 1 121.0448 -2.72
  123.0241 C7H4FO+ 2 123.0241 0.22
  123.0608 C8H8F+ 1 123.0605 2.84
  129.0694 C10H9+ 2 129.0699 -3.58
  130.0653 C9H8N+ 2 130.0651 1.12
  140.049 C10H6N+ 2 140.0495 -3.4
  142.0648 C10H8N+ 2 142.0651 -2.05
  144.0441 C9H6NO+ 1 144.0444 -2.15
  154.0644 C11H8N+ 2 154.0651 -4.54
  156.0801 C11H10N+ 2 156.0808 -4.51
  166.0645 C12H8N+ 2 166.0651 -3.83
  167.0676 C11[13]CH8N+ 1 167.069 -8.83
  184.0747 C12H10NO+ 1 184.0757 -5.41
  215.085 C17H11+ 2 215.0855 -2.61
  218.0593 C15H8NO+ 1 218.06 -3.17
  220.0681 C16H9F+ 2 220.0683 -0.66
  221.0632 C15H8FN+ 1 221.0635 -1.6
  222.0703 C15H9FN+ 1 222.0714 -4.8
  223.0744 C14[13]CH9FN+ 1 223.0753 -3.94
  227.073 C17H9N+ 2 227.073 0.2
  228.0764 C16[13]CH9N+ 1 228.0769 -2.19
  233.0755 C17H10F+ 2 233.0761 -2.38
  234.0714 C16H9FN+ 1 234.0714 0.35
  235.0748 C15[13]CH9FN+ 1 235.0753 -1.89
  235.09 C17H12F+ 2 235.0918 -7.55
  236.0874 C16H11FN+ 1 236.087 1.74
  238.066 C18H8N+ 2 238.0651 3.67
  239.0689 C17[13]CH8N+ 1 239.069 -0.5
  240.0798 C18H10N+ 2 240.0808 -4.08
  241.0883 C18H11N+ 2 241.0886 -1.13
  242.096 C18H12N+ 2 242.0964 -1.68
  243.0993 C17[13]CH12N+ 1 243.1003 -4.38
  246.0721 C17H9FN+ 1 246.0714 3.13
  247.0792 C17H10FN+ 1 247.0792 -0.04
  248.082 C16[13]CH10FN+ 1 248.0831 -4.27
  250.1021 C17H13FN+ 1 250.1027 -2.04
  251.1052 C16[13]CH13FN+ 1 251.1066 -5.41
  260.0871 C18H11FN+ 1 260.087 0.4
  261.0941 C18H12FN+ 1 261.0948 -2.88
  262.1031 C18H13FN+ 1 262.1027 1.69
  263.1061 C17[13]CH13FN+ 1 263.1066 -1.77
  264.1097 C16[13]C2H13FN+ 1 264.1099 -0.71
  280.1129 C18H15FNO+ 1 280.1132 -1.06
  281.1164 C17[13]CH15FNO+ 1 281.1171 -2.73
  307.1606 C20H20FN2+ 1 307.1605 0.39
  308.1637 C19[13]CH20FN2+ 1 308.1644 -2.22
  325.1719 C20H22FN2O+ 1 325.1711 2.7
  326.1749 C19[13]CH22FN2O+ 1 326.175 -0.17
  327.1775 C18[13]C2H22FN2O+ 1 327.1783 -2.6
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  58.0647 78836 85
  72.0801 5368 5
  84.0803 17060 18
  109.0463 921808 999
  110.0492 80304 87
  116.0502 134408 145
  117.0532 10744 11
  121.0445 7840 8
  123.0241 13372 14
  123.0608 4988 5
  129.0694 7228 7
  130.0653 6600 7
  140.049 11184 12
  142.0648 5448 5
  144.0441 9484 10
  154.0644 6700 7
  156.0801 27516 29
  166.0645 73088 79
  167.0676 8628 9
  184.0747 5672 6
  215.085 10188 11
  218.0593 5720 6
  220.0681 5264 5
  221.0632 46184 50
  222.0703 35576 38
  223.0744 4980 5
  227.073 28328 30
  228.0764 5052 5
  233.0755 6360 6
  234.0714 176392 191
  235.0748 30740 33
  235.09 23656 25
  236.0874 18852 20
  238.066 39620 42
  239.0689 5136 5
  240.0798 6948 7
  241.0883 9584 10
  242.096 49236 53
  243.0993 8160 8
  246.0721 9560 10
  247.0792 125016 135
  248.082 21880 23
  250.1021 30136 32
  251.1052 5364 5
  260.0871 13380 14
  261.0941 11588 12
  262.1031 577764 626
  263.1061 100920 109
  264.1097 8312 9
  280.1129 36056 39
  281.1164 8064 8
  307.1606 52036 56
  308.1637 10728 11
  325.1719 703476 762
  326.1749 206336 223
  327.1775 18868 20
//