MassBank Record: 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) \n

ACCESSION: 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$LINK: CHEMSPIDER 2669
AC$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 //