ACCESSION: MSBNK-Eawag-EA290107
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-0a4i-0980000000-5ba355c707bc5008c067
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 0.25
  83.0292 C5H4F+ 1 83.0292 0.54
  84.081 C5H10N+ 1 84.0808 2.19
  89.0385 C7H5+ 1 89.0386 -0.41
  103.0544 C8H7+ 1 103.0542 1.59
  109.0449 C7H6F+ 1 109.0448 0.78
  115.0541 C9H7+ 1 115.0542 -1.54
  116.0495 C8H6N+ 1 116.0495 0.21
  121.0452 C8H6F+ 1 121.0448 3.02
  123.0244 C7H4FO+ 1 123.0241 2.36
  129.0445 C8H5N2+ 1 129.0447 -1.59
  129.0696 C10H9+ 1 129.0699 -1.91
  133.0451 C9H6F+ 1 133.0448 1.99
  139.0545 C11H7+ 1 139.0542 2.18
  140.0495 C10H6N+ 1 140.0495 0.03
  141.0575 C10H7N+ 1 141.0573 1.27
  142.0656 C10H8N+ 2 142.0651 3.27
  146.053 C10H7F+ 1 146.0526 2.4
  154.0652 C11H8N+ 1 154.0651 0.74
  155.0609 C10H7N2+ 2 155.0604 3.58
  156.0803 C11H10N+ 1 156.0808 -3.05
  159.0604 C11H8F+ 1 159.0605 -0.28
  166.0652 C12H8N+ 1 166.0651 0.57
  183.0603 C13H8F+ 1 183.0605 -0.63
  190.0654 C14H8N+ 2 190.0651 1.34
  202.078 C16H10+ 2 202.0777 1.67
  207.0606 C15H8F+ 1 207.0605 0.75
  208.0562 C14H7FN+ 1 208.0557 2.53
  209.076 C15H10F+ 1 209.0761 -0.5
  214.066 C16H8N+ 2 214.0651 4.32
  215.0853 C17H11+ 1 215.0855 -1.1
  218.0602 C15H8NO+ 1 218.06 0.87
  219.0479 C15H6FN+ 1 219.0479 0.23
  220.0676 C16H9F+ 1 220.0683 -2.91
  221.0637 C15H8FN+ 1 221.0635 0.73
  222.0711 C15H9FN+ 1 222.0714 -0.96
  226.0661 C17H8N+ 2 226.0651 4.22
  227.073 C17H9N+ 2 227.073 0.26
  228.0804 C17H10N+ 1 228.0808 -1.56
  232.0563 C16H7FN+ 1 232.0557 2.44
  233.0764 C17H10F+ 1 233.0761 1.09
  234.0713 C16H9FN+ 1 234.0714 -0.14
  235.0791 C16H10FN+ 1 235.0792 -0.25
  237.058 C15H8FNO+ 2 237.0584 -1.83
  238.066 C15H9FNO+ 2 238.0663 -1.17
  240.0807 C18H10N+ 1 240.0808 -0.27
  241.0892 C18H11N+ 2 241.0886 2.32
  245.0634 C17H8FN+ 1 245.0635 -0.4
  246.0713 C17H9FN+ 1 246.0714 -0.1
  247.0792 C17H10FN+ 1 247.0792 0.17
  248.0858 C17H11FN+ 1 248.087 -4.89
  259.078 C18H10FN+ 1 259.0792 -4.55
  260.0862 C18H11FN+ 1 260.087 -3.17
  261.0944 C18H12FN+ 1 261.0948 -1.45
PK$NUM_PEAK: 54
PK$PEAK: m/z int. rel.int.
  58.0651 277529.8 49
  83.0292 246429.9 43
  84.081 69093.9 12
  89.0385 200570.7 35
  103.0544 122190.7 21
  109.0449 5630659.4 999
  115.0541 84970.4 15
  116.0495 1108993.9 196
  121.0452 70259.2 12
  123.0244 57449.9 10
  129.0445 62399.2 11
  129.0696 98384 17
  133.0451 94953.4 16
  139.0545 105380.6 18
  140.0495 645540.3 114
  141.0575 38928.6 6
  142.0656 56680.3 10
  146.053 78952.1 14
  154.0652 86172.6 15
  155.0609 107735.2 19
  156.0803 42353.5 7
  159.0604 44323.6 7
  166.0652 455241.4 80
  183.0603 111044.6 19
  190.0654 261660.7 46
  202.078 66447.5 11
  207.0606 279001.2 49
  208.0562 345702.6 61
  209.076 39071.1 6
  214.066 196094.3 34
  215.0853 193257.3 34
  218.0602 115928.3 20
  219.0479 64989.6 11
  220.0676 470461.9 83
  221.0637 872264.7 154
  222.0711 104856.9 18
  226.0661 54414.4 9
  227.073 907059.1 160
  228.0804 69362.2 12
  232.0563 75237.6 13
  233.0764 223901.8 39
  234.0713 718841.6 127
  235.0791 188947 33
  237.058 98555.7 17
  238.066 60619.6 10
  240.0807 410514.5 72
  241.0892 111982.6 19
  245.0634 297700.7 52
  246.0713 1371285.2 243
  247.0792 698214.5 123
  248.0858 42082.9 7
  259.078 80834.4 14
  260.0862 118905.6 21
  261.0944 105297.5 18
//