ACCESSION: EA290111
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; 60%; R=15000; [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 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: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  58.0651 1 C3H8N+ 58.0651 -0.61
  72.0805 1 C4H10N+ 72.0808 -3.69
  84.0808 1 C5H10N+ 84.0808 -0.07
  97.0449 1 C6H6F+ 97.0448 1.08
  103.0541 1 C8H7+ 103.0542 -1.33
  109.0448 1 C7H6F+ 109.0448 0.05
  116.0494 1 C8H6N+ 116.0495 -0.57
  121.0449 1 C8H6F+ 121.0448 0.46
  123.0242 1 C7H4FO+ 123.0241 1.14
  123.0602 1 C8H8F+ 123.0605 -1.91
  125.0401 1 C7H6FO+ 125.0397 2.72
  129.0698 1 C10H9+ 129.0699 -0.67
  130.065 1 C9H8N+ 130.0651 -0.81
  133.0447 1 C9H6F+ 133.0448 -0.49
  140.0493 1 C10H6N+ 140.0495 -1.18
  142.065 1 C10H8N+ 142.0651 -0.88
  144.0444 1 C9H6NO+ 144.0444 0.28
  147.0606 1 C10H8F+ 147.0605 1.19
  154.0651 1 C11H8N+ 154.0651 -0.04
  156.0807 1 C11H10N+ 156.0808 -0.55
  159.0606 1 C11H8F+ 159.0605 0.66
  166.0651 1 C12H8N+ 166.0651 -0.21
  184.0758 1 C12H10NO+ 184.0757 0.49
  190.0651 1 C14H8N+ 190.0651 -0.19
  215.0855 1 C17H11+ 215.0855 -0.31
  216.0805 1 C16H10N+ 216.0808 -1.14
  218.06 1 C15H8NO+ 218.06 -0.37
  220.0555 1 C15H7FN+ 220.0557 -0.84
  220.0682 1 C16H9F+ 220.0683 -0.18
  221.0634 1 C15H8FN+ 221.0635 -0.81
  222.0712 1 C15H9FN+ 222.0714 -0.51
  227.0728 1 C17H9N+ 227.073 -0.88
  233.076 1 C17H10F+ 233.0761 -0.54
  234.0712 1 C16H9FN+ 234.0714 -0.44
  235.0789 1 C16H10FN+ 235.0792 -1.31
  235.0916 1 C17H12F+ 235.0918 -0.49
  236.0867 1 C16H11FN+ 236.087 -1.41
  238.0661 1 C15H9FNO+ 238.0663 -0.71
  240.0807 1 C18H10N+ 240.0808 -0.48
  241.0883 1 C18H11N+ 241.0886 -1.21
  242.0964 1 C18H12N+ 242.0964 -0.15
  245.0755 1 C18H10F+ 245.0761 -2.47
  246.071 1 C17H9FN+ 246.0714 -1.4
  247.079 1 C17H10FN+ 247.0792 -0.56
  250.1025 1 C17H13FN+ 250.1027 -0.62
  260.0872 1 C18H11FN+ 260.087 0.56
  261.0946 1 C18H12FN+ 261.0948 -0.8
  262.1024 1 C18H13FN+ 262.1027 -0.85
  307.1605 1 C20H20FN2+ 307.1605 0.12
PK$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
