ACCESSION: MSBNK-Eawag-EA290105
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2901

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$EXACT_MASS: 324.1638
CH$SMILES: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
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: HMDB HMDB05038
CH$LINK: KEGG D07704
CH$LINK: PUBCHEM CID:2771
CH$LINK: INCHIKEY WSEQXVZVJXJVFP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2669
CH$LINK: COMPTOX DTXSID8022826

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 325.1719
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-0a4i-0980000000-514f2e0bb73903b25b90
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0652 C3H8N+ 1 58.0651 0.94
  84.0812 C5H10N+ 1 84.0808 4.69
  109.0449 C7H6F+ 1 109.0448 1.24
  116.0496 C8H6N+ 1 116.0495 0.9
  121.0447 C8H6F+ 1 121.0448 -0.78
  123.024 C7H4FO+ 1 123.0241 -0.32
  129.0697 C10H9+ 1 129.0699 -1.68
  130.0648 C9H8N+ 1 130.0651 -2.89
  140.0494 C10H6N+ 1 140.0495 -0.25
  142.0653 C10H8N+ 1 142.0651 1.02
  144.0444 C9H6NO+ 1 144.0444 -0.14
  156.0809 C11H10N+ 1 156.0808 0.54
  159.0603 C11H8F+ 1 159.0605 -0.85
  166.0652 C12H8N+ 1 166.0651 0.21
  203.0728 C15H9N+ 1 203.073 -0.69
  215.0853 C17H11+ 1 215.0855 -0.91
  216.0816 C16H10N+ 2 216.0808 3.81
  218.0608 C15H8NO+ 1 218.06 3.48
  220.068 C16H9F+ 1 220.0683 -1.18
  221.0636 C15H8FN+ 1 221.0635 0.5
  222.0717 C15H9FN+ 1 222.0714 1.51
  227.0731 C17H9N+ 2 227.073 0.48
  233.0764 C17H10F+ 1 233.0761 1.39
  234.0715 C16H9FN+ 1 234.0714 0.75
  235.0916 C17H12F+ 1 235.0918 -0.79
  236.0869 C16H11FN+ 1 236.087 -0.57
  238.0665 C15H9FNO+ 1 238.0663 0.85
  240.0819 C18H10N+ 2 240.0808 4.52
  241.0892 C18H11N+ 2 241.0886 2.32
  242.0968 C18H12N+ 2 242.0964 1.42
  245.0753 C18H10F+ 1 245.0761 -3.16
  246.0719 C17H9FN+ 1 246.0714 2.14
  247.0792 C17H10FN+ 1 247.0792 0.21
  250.1032 C17H13FN+ 1 250.1027 2.06
  260.0871 C18H11FN+ 1 260.087 0.29
  261.0948 C18H12FN+ 1 261.0948 -0.15
  262.1025 C18H13FN+ 1 262.1027 -0.63
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  58.0652 331046.1 47
  84.0812 101450.3 14
  109.0449 6976954.9 999
  116.0496 1187478 170
  121.0447 113231.6 16
  123.024 98997.4 14
  129.0697 108145.5 15
  130.0648 72327.8 10
  140.0494 144883.4 20
  142.0653 98749.6 14
  144.0444 122624.7 17
  156.0809 301591.1 43
  159.0603 40319 5
  166.0652 873181.7 125
  203.0728 44572.6 6
  215.0853 194160 27
  216.0816 56035.1 8
  218.0608 154177.5 22
  220.068 122805.2 17
  221.0636 556916.1 79
  222.0717 408243.8 58
  227.0731 674829.4 96
  233.0764 97823.5 14
  234.0715 1840319.2 263
  235.0916 206619.2 29
  236.0869 115917.7 16
  238.0665 312485.6 44
  240.0819 126444.9 18
  241.0892 139259.2 19
  242.0968 394665.5 56
  245.0753 47866.9 6
  246.0719 256054.3 36
  247.0792 1674474.8 239
  250.1032 301549.8 43
  260.0871 124712.7 17
  261.0948 226595.4 32
  262.1025 1143333.1 163
//