ACCESSION: MSBNK-UFZ-UF411801
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 55; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$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$SPLASH: splash10-0a4i-0980000000-d24616414bd7fc5e1182
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
70.0652 C4H8N+ 1 70.0651 0.69
72.0809 C4H10N+ 1 72.0808 1.42
83.0291 C5H4F+ 1 83.0292 -0.45
84.0809 C5H10N+ 1 84.0808 1.62
97.0451 C6H6F+ 1 97.0448 3.1
103.0543 C8H7+ 1 103.0542 0.23
109.0449 C7H6F+ 1 109.0448 0.74
116.0496 C8H6N+ 1 116.0495 1.22
121.045 C8H6F+ 1 121.0448 1.76
123.0243 C7H4FO+ 1 123.0241 2.12
123.0607 C8H8F+ 1 123.0605 1.99
129.0701 C10H9+ 1 129.0699 1.45
130.0653 C9H8N+ 1 130.0651 1.32
133.0451 C9H6F+ 1 133.0448 1.94
135.0608 C9H8F+ 1 135.0605 2.42
140.0498 C10H6N+ 1 140.0495 2.56
142.0654 C10H8N+ 1 142.0651 1.59
144.0447 C9H6NO+ 1 144.0444 2.09
146.0529 C10H7F+ 1 146.0526 2.17
147.0607 C10H8F+ 1 147.0605 1.39
154.0655 C11H8N+ 1 154.0651 2.12
156.081 C11H10N+ 1 156.0808 1.71
158.0605 C10H8NO+ 1 158.06 3.21
159.0607 C11H8F+ 1 159.0605 1.68
166.0654 C12H8N+ 1 166.0651 1.82
168.0812 C12H10N+ 2 168.0808 2.56
183.0609 C13H8F+ 1 183.0605 2.37
184.0762 C12H10NO+ 1 184.0757 2.61
190.0651 C14H8N+ 1 190.0651 -0.1
203.0739 C15H9N+ 2 203.073 4.65
209.076 C15H10F+ 1 209.0761 -0.74
215.0859 C17H11+ 2 215.0855 1.84
218.0605 C15H8NO+ 1 218.06 2.03
220.0563 C15H7FN+ 1 220.0557 2.74
220.0688 C16H9F+ 1 220.0683 2.45
221.064 C15H8FN+ 1 221.0635 1.95
222.0722 C15H9FN+ 1 222.0714 3.99
223.0923 C16H12F+ 1 223.0918 2.51
224.0875 C15H11FN+ 1 224.087 2.36
227.0733 C17H9N+ 2 227.073 1.64
233.0767 C17H10F+ 1 233.0761 2.63
234.0718 C16H9FN+ 1 234.0714 1.77
235.0922 C17H12F+ 1 235.0918 1.86
236.0881 C16H11FN+ 1 236.087 4.64
237.0587 C15H8FNO+ 1 237.0584 1.23
238.0667 C15H9FNO+ 1 238.0663 1.98
242.0969 C18H12N+ 2 242.0964 2.1
245.0633 C17H8FN+ 1 245.0635 -0.91
245.0769 C18H10F+ 1 245.0761 3.43
246.0721 C17H9FN+ 1 246.0714 2.87
247.0796 C17H10FN+ 1 247.0792 1.62
250.1031 C17H13FN+ 1 250.1027 1.76
259.0797 C18H10FN+ 1 259.0792 1.88
260.0876 C18H11FN+ 1 260.087 2.17
261.0958 C18H12FN+ 1 261.0948 3.73
262.1031 C18H13FN+ 1 262.1027 1.67
307.1614 C20H20FN2+ 1 307.1605 2.86
325.1718 C20H22FN2O+ 1 325.1711 2.13
326.175 C18H22N4O2+ 1 326.1737 3.78
PK$NUM_PEAK: 60
PK$PEAK: m/z int. rel.int.
70.0652 6374.6 2
72.0809 6758.7 2
83.0291 3982.4 1
84.0809 51119.7 18
97.0451 5265.7 1
103.0543 4049 1
109.0449 2724181.2 999
116.0496 440428.8 161
121.045 42143.3 15
123.0243 37334.4 13
123.0607 23586.8 8
129.0701 36734.1 13
130.0653 32753.7 12
133.0451 18349.1 6
135.0608 4475.7 1
140.0498 50872.2 18
142.0654 25530.1 9
144.0447 42063.1 15
146.0529 7535.5 2
147.0607 21610.5 7
154.0655 33128.1 12
156.081 137469.1 50
158.0605 7237.1 2
159.0607 16809.3 6
166.0654 331941.6 121
168.0812 15881.1 5
183.0609 3322.3 1
184.0762 13665.7 5
190.0651 7512.5 2
203.0739 8974.5 3
209.076 4513.1 1
215.0859 71725.8 26
218.0605 34434.4 12
220.0563 13355.6 4
220.0688 40452.7 14
221.064 212314.1 77
222.0722 128227.6 47
223.0923 4894.3 1
224.0875 8515 3
227.0733 192164.8 70
233.0767 36370.2 13
234.0718 728101.5 267
235.0922 106265.1 38
236.0881 68426.8 25
237.0587 6525.7 2
238.0667 140633 51
242.0969 190068 69
245.0633 3880.3 1
245.0769 23091.8 8
246.0721 50816.8 18
247.0796 612835.4 224
250.1031 124508.9 45
259.0797 5542.2 2
260.0876 63337.6 23
261.0958 60240.1 22
262.1031 703106.3 257
263.1066 111952.3047 41
307.1614 46418.4 17
325.1718 59283.6 21
326.175 7562.2 2
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