ACCESSION: MSBNK-Eawag-EA290101
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 35%; 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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 % (nominal)
AC$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$SPLASH: splash10-03di-0291000000-ff658bd6b54adccbaf03
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0448 C7H6F+ 1 109.0448 0.23
  116.0495 C8H6N+ 1 116.0495 0.04
  123.0239 C7H4FO+ 1 123.0241 -0.97
  144.0442 C9H6NO+ 1 144.0444 -1.25
  156.0807 C11H10N+ 1 156.0808 -0.16
  159.0602 C11H8F+ 1 159.0605 -1.6
  166.065 C12H8N+ 1 166.0651 -0.52
  168.0812 C12H10N+ 2 168.0808 2.29
  184.0753 C12H10NO+ 1 184.0757 -2.01
  221.0635 C15H8FN+ 1 221.0635 -0.31
  222.0707 C15H9FN+ 1 222.0714 -2.76
  224.0873 C15H11FN+ 1 224.087 1.41
  234.0711 C16H9FN+ 1 234.0714 -1
  235.0924 C17H12F+ 1 235.0918 2.83
  236.0865 C16H11FN+ 1 236.087 -2.09
  242.0954 C18H12N+ 1 242.0964 -4.03
  247.08 C17H10FN+ 1 247.0792 3.2
  250.1024 C17H13FN+ 1 250.1027 -0.94
  262.1028 C18H13FN+ 1 262.1027 0.75
  280.1131 C18H15FNO+ 1 280.1132 -0.32
  307.1605 C20H20FN2+ 1 307.1605 -0.14
  325.1703 C20H22FN2O+ 1 325.1711 -2.45
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
  109.0448 3817970 271
  116.0495 801802.5 57
  123.0239 135410.1 9
  144.0442 66264.1 4
  156.0807 263442 18
  159.0602 107073.4 7
  166.065 452753.6 32
  168.0812 49079.4 3
  184.0753 137329.7 9
  221.0635 138143.1 9
  222.0707 35610.3 2
  224.0873 67660.9 4
  234.0711 641647.4 45
  235.0924 122642.4 8
  236.0865 92604.6 6
  242.0954 75094.7 5
  247.08 97351.7 6
  250.1024 87801.4 6
  262.1028 14025699.2 999
  280.1131 3037423.4 216
  307.1605 2052771.7 146
  325.1703 120063.1 8
//