ACCESSION: EA290105
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; 60%; R=7500; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0652 1 C3H8N+ 58.0651 0.94
  84.0812 1 C5H10N+ 84.0808 4.69
  109.0449 1 C7H6F+ 109.0448 1.24
  116.0496 1 C8H6N+ 116.0495 0.9
  121.0447 1 C8H6F+ 121.0448 -0.78
  123.024 1 C7H4FO+ 123.0241 -0.32
  129.0697 1 C10H9+ 129.0699 -1.68
  130.0648 1 C9H8N+ 130.0651 -2.89
  140.0494 1 C10H6N+ 140.0495 -0.25
  142.0653 1 C10H8N+ 142.0651 1.02
  144.0444 1 C9H6NO+ 144.0444 -0.14
  156.0809 1 C11H10N+ 156.0808 0.54
  159.0603 1 C11H8F+ 159.0605 -0.85
  166.0652 1 C12H8N+ 166.0651 0.21
  203.0728 1 C15H9N+ 203.073 -0.69
  215.0853 1 C17H11+ 215.0855 -0.91
  216.0816 1 C16H10N+ 216.0808 3.81
  218.0608 1 C15H8NO+ 218.06 3.48
  220.068 1 C16H9F+ 220.0683 -1.18
  221.0636 1 C15H8FN+ 221.0635 0.5
  222.0717 1 C15H9FN+ 222.0714 1.51
  227.0731 1 C17H9N+ 227.073 0.48
  233.0764 1 C17H10F+ 233.0761 1.39
  234.0715 1 C16H9FN+ 234.0714 0.75
  235.0916 1 C17H12F+ 235.0918 -0.79
  236.0869 1 C16H11FN+ 236.087 -0.57
  238.0665 1 C15H9FNO+ 238.0663 0.85
  240.0819 1 C18H10N+ 240.0808 4.52
  241.0892 1 C18H11N+ 241.0886 2.32
  242.0968 1 C18H12N+ 242.0964 1.42
  245.0753 1 C18H10F+ 245.0761 -3.16
  246.0719 1 C17H9FN+ 246.0714 2.14
  247.0792 1 C17H10FN+ 247.0792 0.21
  250.1032 1 C17H13FN+ 250.1027 2.06
  260.0871 1 C18H11FN+ 260.087 0.29
  261.0948 1 C18H12FN+ 261.0948 -0.15
  262.1025 1 C18H13FN+ 262.1027 -0.63
PK$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
