ACCESSION: MSBNK-UFZ-UF411804
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4118

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: CN(C)CCCC1(OCC2=CC(=CC=C12)C#N)C1=CC=C(F)C=C1
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: 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.979 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 260.1644
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1

PK$SPLASH: splash10-03di-0390000000-5c227e85878c48f06a42
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0448 C7H6F+ 1 109.0448 0.11
  116.0495 C8H6N+ 1 116.0495 0.36
  123.0242 C7H4FO+ 1 123.0241 0.69
  123.0605 C8H8F+ 1 123.0605 0.75
  129.0701 C10H9+ 1 129.0699 1.93
  142.065 C10H8N+ 1 142.0651 -0.88
  144.0447 C9H6NO+ 1 144.0444 1.99
  147.061 C10H8F+ 1 147.0605 3.47
  156.0809 C11H10N+ 1 156.0808 1.03
  158.0601 C10H8NO+ 1 158.06 0.12
  159.0606 C11H8F+ 1 159.0605 1.2
  166.0653 C12H8N+ 1 166.0651 1.18
  168.0809 C12H10N+ 1 168.0808 1.02
  184.076 C12H10NO+ 1 184.0757 1.86
  221.0639 C15H8FN+ 1 221.0635 1.47
  222.0716 C15H9FN+ 1 222.0714 1.1
  224.0874 C15H11FN+ 1 224.087 1.81
  227.0721 C17H9N+ 1 227.073 -3.6
  234.0716 C16H9FN+ 1 234.0714 1.12
  235.0921 C17H12F+ 1 235.0918 1.28
  236.0873 C16H11FN+ 1 236.087 1.28
  238.0665 C15H9FNO+ 1 238.0663 0.77
  242.0966 C18H12N+ 2 242.0964 0.52
  245.0757 C18H10F+ 1 245.0761 -1.48
  247.0795 C17H10FN+ 1 247.0792 1.12
  250.103 C17H13FN+ 1 250.1027 1.21
  260.0879 C18H11FN+ 1 260.087 3.46
  262.1029 C18H13FN+ 1 262.1027 0.86
  280.1135 C18H15FNO+ 1 280.1132 0.86
  307.1608 C20H20FN2+ 1 307.1605 0.97
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  109.0448 2090206.9 306
  116.0495 482766.5 70
  123.0242 47652.6 6
  123.0605 7247.6 1
  129.0701 13277.8 1
  142.065 8834 1
  144.0447 34558.3 5
  147.061 9549.8 1
  156.0809 180775.6 26
  158.0601 9209.6 1
  159.0606 66769.4 9
  166.0653 311875.2 45
  168.0809 30607.5 4
  184.076 61539.9 9
  221.0639 87052.3 12
  222.0716 23327.5 3
  224.0874 46981.5 6
  227.0721 7466.2 1
  234.0716 444307.5 65
  235.0921 105493.4 15
  236.0873 55101 8
  238.0665 58081.3 8
  242.0966 81072.3 11
  245.0757 14412.9 2
  247.0795 89095.7 13
  250.103 87734.5 12
  260.0879 21182.2 3
  262.1029 6802134 999
  280.1135 1016596.1 149
  307.1608 942718.9 138
//