ACCESSION: MSBNK-Eawag-EA290113
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 30000
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$SPLASH: splash10-0a4i-0970000000-cff11d70160f94e8fc2e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.44
  72.0807 C4H10N+ 1 72.0808 -0.63
  83.0291 C5H4F+ 1 83.0292 -0.54
  84.0807 C5H10N+ 1 84.0808 -0.9
  89.0386 C7H5+ 1 89.0386 -0.3
  97.0447 C6H6F+ 1 97.0448 -0.67
  103.0542 C8H7+ 1 103.0542 -0.16
  109.0448 C7H6F+ 1 109.0448 0.05
  115.0542 C9H7+ 1 115.0542 -0.06
  116.0495 C8H6N+ 1 116.0495 -0.13
  121.0447 C8H6F+ 1 121.0448 -0.54
  123.024 C7H4FO+ 1 123.0241 -0.81
  123.0605 C8H8F+ 1 123.0605 0.2
  128.062 C10H8+ 1 128.0621 -0.17
  129.0446 C8H5N2+ 1 129.0447 -0.58
  129.0699 C10H9+ 1 129.0699 0.1
  130.0651 C9H8N+ 1 130.0651 -0.2
  133.0448 C9H6F+ 1 133.0448 -0.26
  139.0542 C11H7+ 1 139.0542 0.1
  140.0494 C10H6N+ 1 140.0495 -0.4
  141.0573 C10H7N+ 1 141.0573 0.07
  142.0651 C10H8N+ 1 142.0651 0.03
  146.0526 C10H7F+ 1 146.0526 -0.2
  153.0573 C11H7N+ 1 153.0573 0.06
  154.065 C11H8N+ 1 154.0651 -0.88
  155.0603 C10H7N2+ 1 155.0604 -0.67
  156.0809 C11H10N+ 1 156.0808 0.8
  159.0605 C11H8F+ 1 159.0605 0.09
  166.065 C12H8N+ 1 166.0651 -0.58
  183.0604 C13H8F+ 1 183.0605 -0.35
  189.07 C15H9+ 1 189.0699 0.39
  190.065 C14H8N+ 1 190.0651 -0.61
  195.0603 C14H8F+ 1 195.0605 -0.54
  196.0681 C14H9F+ 1 196.0683 -0.87
  202.0648 C15H8N+ 1 202.0651 -1.56
  202.0775 C16H10+ 1 202.0777 -0.85
  207.0604 C15H8F+ 1 207.0605 -0.46
  208.0556 C14H7FN+ 1 208.0557 -0.45
  209.076 C15H10F+ 1 209.0761 -0.41
  214.0651 C16H8N+ 1 214.0651 0.02
  215.0854 C17H11+ 1 215.0855 -0.68
  218.0602 C15H8NO+ 1 218.06 0.92
  219.0476 C15H6FN+ 1 219.0479 -1.46
  220.0556 C15H7FN+ 1 220.0557 -0.38
  220.0682 C16H9F+ 1 220.0683 -0.54
  221.0634 C15H8FN+ 1 221.0635 -0.58
  222.0711 C15H9FN+ 1 222.0714 -1.32
  226.0647 C17H8N+ 1 226.0651 -1.93
  227.0728 C17H9N+ 1 227.073 -0.44
  228.0807 C17H10N+ 1 228.0808 -0.29
  232.0557 C16H7FN+ 1 232.0557 0.03
  233.0632 C16H8FN+ 1 233.0635 -1.24
  233.0759 C17H10F+ 1 233.0761 -0.75
  234.0712 C16H9FN+ 1 234.0714 -0.57
  235.0791 C16H10FN+ 1 235.0792 -0.38
  237.0583 C15H8FNO+ 2 237.0584 -0.48
  238.0661 C15H9FNO+ 2 238.0663 -0.62
  240.0807 C18H10N+ 1 240.0808 -0.4
  241.0884 C18H11N+ 1 241.0886 -0.83
  242.096 C18H12N+ 1 242.0964 -1.8
  244.068 C18H9F+ 1 244.0683 -0.94
  245.0633 C17H8FN+ 1 245.0635 -0.89
  246.0712 C17H9FN+ 1 246.0714 -0.5
  247.079 C17H10FN+ 1 247.0792 -0.68
  248.087 C17H11FN+ 1 248.087 0.06
  259.0789 C18H10FN+ 1 259.0792 -1.12
  260.0867 C18H11FN+ 1 260.087 -1.28
  261.0946 C18H12FN+ 1 261.0948 -0.95
PK$NUM_PEAK: 68
PK$PEAK: m/z int. rel.int.
  58.0651 238512.4 51
  72.0807 15372.9 3
  83.0291 162186.8 35
  84.0807 29641.2 6
  89.0386 118727.3 25
  97.0447 28130.8 6
  103.0542 76047.2 16
  109.0448 4592859.8 999
  115.0542 82507.2 17
  116.0495 834085.7 181
  121.0447 61471.4 13
  123.024 56314.7 12
  123.0605 23399.6 5
  128.062 46550.8 10
  129.0446 62237.6 13
  129.0699 81522 17
  130.0651 40404.3 8
  133.0448 73897.4 16
  139.0542 136406.7 29
  140.0494 533238.9 115
  141.0573 47699.3 10
  142.0651 40203.7 8
  146.0526 30811.7 6
  153.0573 22262.5 4
  154.065 60158.7 13
  155.0603 80141.4 17
  156.0809 27287.8 5
  159.0605 31488.2 6
  166.065 343579.6 74
  183.0604 90412.9 19
  189.07 42387.8 9
  190.065 220972.6 48
  195.0603 82907.9 18
  196.0681 24928.2 5
  202.0648 21269.2 4
  202.0775 48023.7 10
  207.0604 200131 43
  208.0556 326481.2 71
  209.076 16710 3
  214.0651 152197.1 33
  215.0854 155362.9 33
  218.0602 53398.9 11
  219.0476 41421.1 9
  220.0556 81654 17
  220.0682 284133.2 61
  221.0634 622419.8 135
  222.0711 83717.1 18
  226.0647 34881.7 7
  227.0728 744559.4 161
  228.0807 68801.8 14
  232.0557 84980.9 18
  233.0632 52136.8 11
  233.0759 165836.6 36
  234.0712 550360.7 119
  235.0791 126895.7 27
  237.0583 66400.1 14
  238.0661 17339.2 3
  240.0807 275044.1 59
  241.0884 76985.2 16
  242.096 22238.2 4
  244.068 55071 11
  245.0633 232343.9 50
  246.0712 1146285.7 249
  247.079 593104.1 129
  248.087 18678.4 4
  259.0789 55597.3 12
  260.0867 124096.3 26
  261.0946 73689.1 16
//