ACCESSION: MSBNK-Athens_Univ-AU151302
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2015.12.07
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1513
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$EXACT_MASS: 324.1637915
CH$SMILES: CN(C)CCCC1(OCC2=C1C=CC(=C2)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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 278.2111
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3
PK$SPLASH: splash10-004i-0029000000-8fd40dc922da5ab2c8b0
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0458 C7H6F+ 1 109.0448 9.32
116.048 C8H6N+ 2 116.0495 -13.14
156.0788 C11H10N+ 2 156.0808 -12.72
166.0643 C12H8N+ 2 166.0651 -5.24
221.0621 C15H8FN+ 1 221.0635 -6.54
234.0705 C16H9FN+ 1 234.0714 -3.53
235.0909 C17H12F+ 2 235.0918 -3.55
236.0862 C16H11FN+ 1 236.087 -3.36
238.0659 C15H9FNO+ 2 238.0663 -1.49
242.0946 C18H12N+ 2 242.0964 -7.48
247.0793 C17H10FN+ 1 247.0792 0.58
250.1018 C17H13FN+ 1 250.1027 -3.59
262.1019 C18H13FN+ 1 262.1027 -2.7
280.1127 C18H15FNO+ 1 280.1132 -1.74
281.1153 C18H16FNO+ 1 281.121 -20.26
307.1593 C20H20FN2+ 1 307.1605 -4.03
308.1615 C20H21FN2+ 1 308.1683 -22.18
325.1711 C20H22FN2O+ 1 325.1711 0.04
326.174 C18H22N4O2+ 1 326.1737 0.93
327.1773 C19H22FN3O+ 1 327.1741 9.6
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
109.0458 912 6
116.048 1612 11
156.0788 1088 7
166.0643 2568 18
221.0621 956 6
234.0705 3500 24
235.0909 872 6
236.0862 700 4
238.0659 940 6
242.0946 1148 8
247.0793 1048 7
250.1018 1040 7
262.1019 38676 276
280.1127 4296 30
281.1153 1272 9
307.1593 3876 27
308.1615 740 5
325.1711 139896 999
326.174 29972 214
327.1773 3048 21
//
