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MassBank Record: MSBNK-UFZ-UF411803

Citalopram; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-UFZ-UF411803
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 35; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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$SPLASH: splash10-03di-0394000000-f3c86fb3bf5bc7669307
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0449 C7H6F+ 1 109.0448 0.6
  116.0496 C8H6N+ 1 116.0495 1.02
  123.0243 C7H4FO+ 1 123.0241 1.81
  129.07 C10H9+ 1 129.0699 0.86
  144.0448 C9H6NO+ 1 144.0444 2.73
  147.0605 C10H8F+ 1 147.0605 0.36
  156.0811 C11H10N+ 1 156.0808 1.91
  159.0608 C11H8F+ 1 159.0605 2.16
  166.0654 C12H8N+ 2 166.0651 1.91
  168.0811 C12H10N+ 1 168.0808 1.74
  184.076 C12H10NO+ 1 184.0757 1.7
  221.064 C15H8FN+ 1 221.0635 2.16
  222.0719 C15H9FN+ 1 222.0714 2.55
  224.0877 C15H11FN+ 1 224.087 3.18
  227.072 C17H9N+ 1 227.073 -4.14
  234.0718 C16H9FN+ 1 234.0714 1.83
  235.0921 C17H12F+ 1 235.0918 1.54
  236.0876 C16H11FN+ 1 236.087 2.63
  238.0667 C15H9FNO+ 1 238.0663 1.92
  242.0967 C18H12N+ 2 242.0964 1.28
  245.0766 C18H10F+ 1 245.0761 1.88
  247.0799 C17H10FN+ 1 247.0792 2.79
  250.1032 C17H13FN+ 1 250.1027 2.37
  260.0863 C18H11FN+ 1 260.087 -2.88
  262.1031 C18H13FN+ 1 262.1027 1.56
  280.1137 C18H15FNO+ 1 280.1132 1.73
  307.161 C20H20FN2+ 1 307.1605 1.77
  325.1716 C20H22FN2O+ 1 325.1711 1.75
  326.1752 C18H22N4O2+ 1 326.1737 4.62
PK$NUM_PEAK: 29
PK$PEAK: m/z int. rel.int.
  109.0449 1920528.5 292
  116.0496 442741.9 67
  123.0243 34662.2 5
  129.07 11199.3 1
  144.0448 24373.4 3
  147.0605 9230.4 1
  156.0811 144321 22
  159.0608 59376.8 9
  166.0654 275228.3 41
  168.0811 30375.8 4
  184.076 55583.6 8
  221.064 66993.9 10
  222.0719 32176.5 4
  224.0877 38546.3 5
  227.072 6743.7 1
  234.0718 395014.1 60
  235.0921 91183.5 13
  236.0876 68675.5 10
  238.0667 50763.7 7
  242.0967 61529.2 9
  245.0766 13018.3 1
  247.0799 71197.1 10
  250.1032 72331.3 11
  260.0863 10436.7 1
  262.1031 6552370 999
  280.1137 1073511.5 163
  307.161 902267.3 137
  325.1716 3140149.5 478
  326.1752 42933.5 6
//

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