ACCESSION: MSBNK-Athens_Univ-AU151305
RECORD_TITLE: Citalopram; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 6.7 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$FOCUSED_ION: BASE_PEAK 278.2113
MS$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$SPLASH: splash10-00mk-0390000000-e6cd61150feeca1d2867
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
109.0445 C7H6F+ 1 109.0448 -2.96
116.0482 C8H6N+ 2 116.0495 -10.93
117.0516 C3H7N3O2+ 1 117.0533 -14.75
121.0446 C8H6F+ 1 121.0448 -1.52
123.0243 C7H4FO+ 2 123.0241 1.7
127.0539 C10H7+ 2 127.0542 -2.34
128.0605 C10H8+ 2 128.0621 -11.96
129.0693 C10H9+ 2 129.0699 -4.75
130.0641 C9H8N+ 2 130.0651 -7.55
133.0444 C9H6F+ 1 133.0448 -3.33
139.0532 C11H7+ 2 139.0542 -7.07
140.0484 C10H6N+ 2 140.0495 -7.67
141.053 C5H7N3O2+ 1 141.0533 -1.83
142.064 C10H8N+ 2 142.0651 -7.84
144.0431 C9H6NO+ 1 144.0444 -9.28
145.0643 C10H9O+ 1 145.0648 -3.04
146.0517 C10H7F+ 1 146.0526 -6.6
153.0568 C11H7N+ 2 153.0573 -3.25
154.0647 C11H8N+ 2 154.0651 -2.79
155.0596 C10H7N2+ 2 155.0604 -5.13
156.0801 C11H10N+ 2 156.0808 -4.57
159.0589 C11H8F+ 2 159.0605 -9.62
166.0642 C12H8N+ 2 166.0651 -5.6
167.0671 C7H9N3O2+ 1 167.0689 -10.9
173.0519 C10H6FN2+ 1 173.051 5.46
183.0599 C13H8F+ 1 183.0605 -3.03
189.0697 C15H9+ 2 189.0699 -0.83
190.0648 C14H8N+ 2 190.0651 -1.95
191.0666 C9H9N3O2+ 1 191.0689 -12.44
195.0602 C14H8F+ 1 195.0605 -1.52
196.0665 C14H9F+ 2 196.0683 -9.06
202.0766 C16H10+ 2 202.0777 -5.58
203.0753 C12H10FNO+ 2 203.0741 5.98
207.0606 C15H8F+ 1 207.0605 0.51
208.055 C14H7FN+ 1 208.0557 -3.27
209.0622 C14H8FN+ 1 209.0635 -6.19
209.073 C13H9N2O+ 2 209.0709 9.89
213.0688 C17H9+ 2 213.0699 -4.95
214.0654 C16H8N+ 2 214.0651 1.34
215.0851 C17H11+ 2 215.0855 -2.1
216.0828 C13H11FNO+ 2 216.0819 4.07
218.059 C15H8NO+ 1 218.06 -4.8
219.0637 C16H8F+ 2 219.0605 14.7
220.0672 C16H9F+ 2 220.0683 -5.12
222.0685 C15H9FN+ 1 222.0714 -12.81
223.0755 C15H10FN+ 1 223.0792 -16.53
223.0904 C16H12F+ 2 223.0918 -6.16
226.0627 C17H8N+ 2 226.0651 -10.93
227.0725 C17H9N+ 2 227.073 -2.13
228.0771 C16[13]CH9N+ 1 228.0769 0.87
229.0814 C13H10FN2O+ 1 229.0772 18.62
232.0558 C16H7FN+ 1 232.0557 0.31
233.0746 C17H10F+ 2 233.0761 -6.44
235.0774 C16H10FN+ 1 235.0792 -7.69
236.0842 C16H11FN+ 1 236.087 -11.85
237.0592 C15H8FNO+ 2 237.0584 3.02
238.0661 C15H9FNO+ 2 238.0663 -0.56
240.0799 C18H10N+ 2 240.0808 -3.45
241.0868 C18H11N+ 2 241.0886 -7.33
242.095 C18H12N+ 2 242.0964 -5.97
244.0693 C18H9F+ 1 244.0683 4.35
245.0652 C17H8FN+ 1 245.0635 6.71
247.0777 C17H10FN+ 1 247.0792 -6.12
248.0833 C16[13]CH10FN+ 1 248.0831 0.77
249.0832 C16H10FN2+ 1 249.0823 3.97
250.1031 C17H13FN+ 1 250.1027 1.77
258.0712 C18H9FN+ 1 258.0714 -0.61
259.0783 C18H10FN+ 1 259.0792 -3.37
260.0879 C18H11FN+ 1 260.087 3.48
261.0938 C18H12FN+ 1 261.0948 -3.98
262.1023 C18H13FN+ 1 262.1027 -1.29
263.1068 C18H14FN+ 1 263.1105 -14.04
PK$NUM_PEAK: 72
PK$PEAK: m/z int. rel.int.
109.0445 1028 75
116.0482 2540 186
117.0516 308 22
121.0446 480 35
123.0243 644 47
127.0539 340 24
128.0605 840 61
129.0693 1640 120
130.0641 600 43
133.0444 920 67
139.0532 896 65
140.0484 4644 340
141.053 640 46
142.064 428 31
144.0431 448 32
145.0643 300 21
146.0517 396 29
153.0568 320 23
154.0647 672 49
155.0596 416 30
156.0801 684 50
159.0589 432 31
166.0642 5660 414
167.0671 612 44
173.0519 328 24
183.0599 648 47
189.0697 412 30
190.0648 1484 108
191.0666 552 40
195.0602 884 64
196.0665 332 24
202.0766 1064 77
203.0753 552 40
207.0606 1680 123
208.055 2132 156
209.0622 572 41
209.073 340 24
213.0688 416 30
214.0654 1108 81
215.0851 2620 191
216.0828 636 46
218.059 1608 117
219.0637 480 35
220.0672 3140 229
222.0685 2952 216
223.0755 632 46
223.0904 488 35
226.0627 388 28
227.0725 8704 637
228.0771 2412 176
229.0814 560 41
232.0558 812 59
233.0746 2136 156
235.0774 3864 283
236.0842 912 66
237.0592 936 68
238.0661 1204 88
240.0799 3340 244
241.0868 1964 143
242.095 1120 82
244.0693 768 56
245.0652 1424 104
247.0777 13640 999
248.0833 2556 187
249.0832 424 31
250.1031 424 31
258.0712 480 35
259.0783 392 28
260.0879 1564 114
261.0938 1832 134
262.1023 1640 120
263.1068 328 24
//
