ACCESSION: MSBNK-UFZ-WANA051205070APH
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 30%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

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$EXACT_MASS: 324.163791512
CH$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 C07572
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-340
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.715 min

MS$FOCUSED_ION: BASE_PEAK 325.1724
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 24915022
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 3.11.2

PK$SPLASH: splash10-004i-0239000000-824af3fd914f5932882d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0449 C7H6F+ 1 109.0448 1.17
  116.0496 C8H6N+ 1 116.0495 0.95
  123.0242 C7H4FO+ 1 123.0241 1.15
  144.0446 C9H6NO+ 1 144.0444 1.46
  156.081 C11H10N+ 1 156.0808 1.46
  166.0653 C12H8N+ 1 166.0651 1.19
  184.0762 C12H10NO+ 1 184.0757 2.59
  221.063 C15H8FN+ 1 221.0635 -2.48
  222.0709 C15H9FN+ 1 222.0714 -1.85
  224.087 C15H11FN+ 1 224.087 -0.05
  234.0718 C16H9FN+ 1 234.0714 1.83
  235.0929 C17H12F+ 1 235.0918 4.87
  238.0658 C15H9FNO+ 2 238.0663 -1.93
  242.0976 C15H13FNO+ 2 242.0976 -0.06
  247.0788 C17H10FN+ 1 247.0792 -1.62
  250.1031 C17H13FN+ 1 250.1027 1.59
  262.1029 C18H13FN+ 1 262.1027 1.08
  280.1135 C18H15FNO+ 1 280.1132 1.01
  307.1611 C20H20FN2+ 1 307.1605 1.82
  325.1714 C20H22FN2O+ 1 325.1711 1.13
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  109.0449 174323.1 244
  116.0496 21197.2 29
  123.0242 1812.8 2
  144.0446 1670.5 2
  156.081 6966.8 9
  166.0653 12219.3 17
  184.0762 2997 4
  221.063 1557.3 2
  222.0709 1298.7 1
  224.087 1676.3 2
  234.0718 11289 15
  235.0929 1215.6 1
  238.0658 3221.5 4
  242.0976 2484.5 3
  247.0788 1510.1 2
  250.1031 4316.3 6
  262.1029 222413.7 311
  280.1135 20764.1 29
  307.1611 16106.9 22
  325.1714 713315.8 999
//