ACCESSION: EA290107
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0651 1 C3H8N+ 58.0651 0.25
  83.0292 1 C5H4F+ 83.0292 0.54
  84.081 1 C5H10N+ 84.0808 2.19
  89.0385 1 C7H5+ 89.0386 -0.41
  103.0544 1 C8H7+ 103.0542 1.59
  109.0449 1 C7H6F+ 109.0448 0.78
  115.0541 1 C9H7+ 115.0542 -1.54
  116.0495 1 C8H6N+ 116.0495 0.21
  121.0452 1 C8H6F+ 121.0448 3.02
  123.0244 1 C7H4FO+ 123.0241 2.36
  129.0445 1 C8H5N2+ 129.0447 -1.59
  129.0696 1 C10H9+ 129.0699 -1.91
  133.0451 1 C9H6F+ 133.0448 1.99
  139.0545 1 C11H7+ 139.0542 2.18
  140.0495 1 C10H6N+ 140.0495 0.03
  141.0575 1 C10H7N+ 141.0573 1.27
  142.0656 1 C10H8N+ 142.0651 3.27
  146.053 1 C10H7F+ 146.0526 2.4
  154.0652 1 C11H8N+ 154.0651 0.74
  155.0609 1 C10H7N2+ 155.0604 3.58
  156.0803 1 C11H10N+ 156.0808 -3.05
  159.0604 1 C11H8F+ 159.0605 -0.28
  166.0652 1 C12H8N+ 166.0651 0.57
  183.0603 1 C13H8F+ 183.0605 -0.63
  190.0654 1 C14H8N+ 190.0651 1.34
  202.078 1 C16H10+ 202.0777 1.67
  207.0606 1 C15H8F+ 207.0605 0.75
  208.0562 1 C14H7FN+ 208.0557 2.53
  209.076 1 C15H10F+ 209.0761 -0.5
  214.066 1 C16H8N+ 214.0651 4.32
  215.0853 1 C17H11+ 215.0855 -1.1
  218.0602 1 C15H8NO+ 218.06 0.87
  219.0479 1 C15H6FN+ 219.0479 0.23
  220.0676 1 C16H9F+ 220.0683 -2.91
  221.0637 1 C15H8FN+ 221.0635 0.73
  222.0711 1 C15H9FN+ 222.0714 -0.96
  226.0661 1 C17H8N+ 226.0651 4.22
  227.073 1 C17H9N+ 227.073 0.26
  228.0804 1 C17H10N+ 228.0808 -1.56
  232.0563 1 C16H7FN+ 232.0557 2.44
  233.0764 1 C17H10F+ 233.0761 1.09
  234.0713 1 C16H9FN+ 234.0714 -0.14
  235.0791 1 C16H10FN+ 235.0792 -0.25
  237.058 1 C15H8FNO+ 237.0584 -1.83
  238.066 1 C15H9FNO+ 238.0663 -1.17
  240.0807 1 C18H10N+ 240.0808 -0.27
  241.0892 1 C18H11N+ 241.0886 2.32
  245.0634 1 C17H8FN+ 245.0635 -0.4
  246.0713 1 C17H9FN+ 246.0714 -0.1
  247.0792 1 C17H10FN+ 247.0792 0.17
  248.0858 1 C17H11FN+ 248.087 -4.89
  259.078 1 C18H10FN+ 259.0792 -4.55
  260.0862 1 C18H11FN+ 260.087 -3.17
  261.0944 1 C18H12FN+ 261.0948 -1.45
PK$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
