ACCESSION: MSBNK-Eawag-EA290111
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [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 15000
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$SPLASH: splash10-0a4i-0970000000-99aedc452f996b9c9113
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.61
  72.0805 C4H10N+ 1 72.0808 -3.69
  84.0808 C5H10N+ 1 84.0808 -0.07
  97.0449 C6H6F+ 1 97.0448 1.08
  103.0541 C8H7+ 1 103.0542 -1.33
  109.0448 C7H6F+ 1 109.0448 0.05
  116.0494 C8H6N+ 1 116.0495 -0.57
  121.0449 C8H6F+ 1 121.0448 0.46
  123.0242 C7H4FO+ 1 123.0241 1.14
  123.0602 C8H8F+ 1 123.0605 -1.91
  125.0401 C7H6FO+ 1 125.0397 2.72
  129.0698 C10H9+ 1 129.0699 -0.67
  130.065 C9H8N+ 1 130.0651 -0.81
  133.0447 C9H6F+ 1 133.0448 -0.49
  140.0493 C10H6N+ 1 140.0495 -1.18
  142.065 C10H8N+ 1 142.0651 -0.88
  144.0444 C9H6NO+ 1 144.0444 0.28
  147.0606 C10H8F+ 1 147.0605 1.19
  154.0651 C11H8N+ 1 154.0651 -0.04
  156.0807 C11H10N+ 1 156.0808 -0.55
  159.0606 C11H8F+ 1 159.0605 0.66
  166.0651 C12H8N+ 1 166.0651 -0.21
  184.0758 C12H10NO+ 1 184.0757 0.49
  190.0651 C14H8N+ 1 190.0651 -0.19
  215.0855 C17H11+ 1 215.0855 -0.31
  216.0805 C16H10N+ 1 216.0808 -1.14
  218.06 C15H8NO+ 1 218.06 -0.37
  220.0555 C15H7FN+ 1 220.0557 -0.84
  220.0682 C16H9F+ 1 220.0683 -0.18
  221.0634 C15H8FN+ 1 221.0635 -0.81
  222.0712 C15H9FN+ 1 222.0714 -0.51
  227.0728 C17H9N+ 1 227.073 -0.88
  233.076 C17H10F+ 1 233.0761 -0.54
  234.0712 C16H9FN+ 1 234.0714 -0.44
  235.0789 C16H10FN+ 1 235.0792 -1.31
  235.0916 C17H12F+ 1 235.0918 -0.49
  236.0867 C16H11FN+ 1 236.087 -1.41
  238.0661 C15H9FNO+ 2 238.0663 -0.71
  240.0807 C18H10N+ 1 240.0808 -0.48
  241.0883 C18H11N+ 1 241.0886 -1.21
  242.0964 C18H12N+ 2 242.0964 -0.15
  245.0755 C18H10F+ 1 245.0761 -2.47
  246.071 C17H9FN+ 1 246.0714 -1.4
  247.079 C17H10FN+ 1 247.0792 -0.56
  250.1025 C17H13FN+ 1 250.1027 -0.62
  260.0872 C18H11FN+ 1 260.087 0.56
  261.0946 C18H12FN+ 1 261.0948 -0.8
  262.1024 C18H13FN+ 1 262.1027 -0.85
  307.1605 C20H20FN2+ 1 307.1605 0.12
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  58.0651 329289.7 51
  72.0805 32058.5 5
  84.0808 125271.3 19
  97.0449 39329.1 6
  103.0541 23385.4 3
  109.0448 6368945.7 999
  116.0494 995985.8 156
  121.0449 65586.2 10
  123.0242 94765.8 14
  123.0602 48027.1 7
  125.0401 24157.5 3
  129.0698 107741.1 16
  130.065 76033.2 11
  133.0447 51049.3 8
  140.0493 141374.2 22
  142.065 51763.8 8
  144.0444 99652.4 15
  147.0606 35132.5 5
  154.0651 88259.1 13
  156.0807 285021.3 44
  159.0606 31975.8 5
  166.0651 764250.1 119
  184.0758 21942.9 3
  190.0651 35874.7 5
  215.0855 214705.6 33
  216.0805 27023.2 4
  218.06 108131.7 16
  220.0555 28324.1 4
  220.0682 103220 16
  221.0634 497652.6 78
  222.0712 341889.2 53
  227.0728 521145.1 81
  233.076 121672.1 19
  234.0712 1597623.5 250
  235.0789 98370.3 15
  235.0916 153316.7 24
  236.0867 117830 18
  238.0661 298303.8 46
  240.0807 120784 18
  241.0883 162611.1 25
  242.0964 354236 55
  245.0755 39545.6 6
  246.071 190874.2 29
  247.079 1488181.5 233
  250.1025 255340.8 40
  260.0872 125648.4 19
  261.0946 193642.7 30
  262.1024 965969.8 151
  307.1605 37639 5
//