ACCESSION: MSBNK-UFZ-UF411802
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 80; 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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80 (nominal)
AC$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$SPLASH: splash10-0a4i-0970000000-1c68a33d62afa4612071
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0649 C4H8N+ 1 70.0651 -2.79
72.0807 C4H10N+ 1 72.0808 -0.59
83.0291 C5H4F+ 1 83.0292 -0.36
84.0808 C5H10N+ 1 84.0808 0.8
97.0449 C6H6F+ 1 97.0448 0.67
103.0543 C8H7+ 1 103.0542 0.75
109.0448 C7H6F+ 1 109.0448 -0.1
116.0495 C8H6N+ 1 116.0495 0.16
121.0449 C8H6F+ 1 121.0448 1.19
123.024 C7H4FO+ 1 123.0241 -0.24
123.0607 C8H8F+ 1 123.0605 1.74
129.07 C10H9+ 1 129.0699 0.74
130.065 C9H8N+ 1 130.0651 -1.02
133.045 C9H6F+ 1 133.0448 1.48
135.0606 C9H8F+ 1 135.0605 1.29
140.0496 C10H6N+ 1 140.0495 0.82
142.0652 C10H8N+ 1 142.0651 0.73
144.0449 C9H6NO+ 1 144.0444 3.26
146.0527 C10H7F+ 1 146.0526 0.5
147.0599 C10H8F+ 1 147.0605 -3.9
154.0653 C11H8N+ 1 154.0651 0.83
156.0808 C11H10N+ 1 156.0808 0.24
159.0607 C11H8F+ 1 159.0605 1.39
166.0653 C12H8N+ 1 166.0651 0.9
183.0608 C13H8F+ 1 183.0605 1.79
190.0651 C14H8N+ 1 190.0651 0.06
203.0727 C15H9N+ 1 203.073 -1.44
209.076 C15H10F+ 1 209.0761 -0.59
215.0856 C17H11+ 2 215.0855 0.56
218.0601 C15H8NO+ 1 218.06 0.35
220.0559 C15H7FN+ 1 220.0557 0.8
220.0685 C16H9F+ 1 220.0683 1.06
221.0637 C15H8FN+ 1 221.0635 0.71
222.0715 C15H9FN+ 1 222.0714 0.56
223.0913 C16H12F+ 1 223.0918 -1.94
227.073 C17H9N+ 2 227.073 0.43
233.0764 C17H10F+ 1 233.0761 1.32
234.0715 C16H9FN+ 1 234.0714 0.59
235.0924 C17H12F+ 1 235.0918 2.71
236.0881 C16H11FN+ 1 236.087 4.51
237.0587 C15H8FNO+ 1 237.0584 0.91
238.0665 C15H9FNO+ 1 238.0663 1.02
242.0966 C18H12N+ 2 242.0964 0.65
245.0635 C17H8FN+ 1 245.0635 -0.04
245.0765 C18H10F+ 1 245.0761 1.5
246.0715 C17H9FN+ 1 246.0714 0.7
247.0793 C17H10FN+ 1 247.0792 0.63
250.1028 C17H13FN+ 1 250.1027 0.66
259.0795 C18H10FN+ 1 259.0792 1.06
260.0874 C18H11FN+ 1 260.087 1.58
261.0951 C18H12FN+ 1 261.0948 1.16
262.1026 C18H13FN+ 1 262.1027 -0.07
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
70.0649 7406.8 2
72.0807 11304.2 3
83.0291 38860.3 12
84.0808 34009.1 10
97.0449 13973.4 4
103.0543 46071.7 14
109.0448 3121879.8 999
116.0495 575330.6 184
121.0449 56570.6 18
123.024 34949.7 11
123.0607 18374.9 5
129.07 78601.9 25
130.065 25601.6 8
133.045 43131.9 13
135.0606 14598.6 4
140.0496 240584.5 76
142.0652 37539.5 12
144.0449 15862.9 5
146.0527 19814.3 6
147.0599 9631.5 3
154.0653 57897.6 18
156.0808 48169.7 15
159.0607 24817.7 7
166.0653 346473.7 110
183.0608 45585.1 14
190.0651 95827.2 30
203.0727 26504.9 8
209.076 14028.3 4
215.0856 121076 38
218.0601 74792.9 23
220.0559 76416.8 24
220.0685 176748.3 56
221.0637 393676.2 125
222.0715 114610 36
223.0913 15085.4 4
227.073 499111.5 159
233.0764 120546.2 38
234.0715 654625.1 209
235.0924 14706.7 4
236.0881 9087.9 2
237.0587 48750.4 15
238.0665 40314 12
242.0966 32178 10
245.0635 60977 19
245.0765 15000.3 4
246.0715 734730.8 235
247.0793 681913.9 218
250.1028 27106.3 8
259.0795 24177.3 7
260.0874 88880.2 28
261.0951 95964 30
262.1026 61831.5 19
//
