ACCESSION: MSBNK-Eawag-EA290112
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2901
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: Fc1ccc(cc1)C3(OCc2cc(C#N)ccc23)CCCN(C)C
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: HMDB
HMDB05038
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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 6.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 325.1719
MS$FOCUSED_ION: PRECURSOR_M/Z 325.1711
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-0a4i-0980000000-c8734dde2a469350af7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
58.0651 C3H8N+ 1 58.0651 -0.61
72.0806 C4H10N+ 1 72.0808 -1.88
83.0291 C5H4F+ 1 83.0292 -0.54
84.0808 C5H10N+ 1 84.0808 0.41
89.0384 C7H5+ 1 89.0386 -2.1
103.0541 C8H7+ 1 103.0542 -1.23
109.0448 C7H6F+ 1 109.0448 -0.14
115.0543 C9H7+ 1 115.0542 0.9
116.0494 C8H6N+ 1 116.0495 -0.48
121.0447 C8H6F+ 1 121.0448 -1.2
123.024 C7H4FO+ 1 123.0241 -0.4
123.0605 C8H8F+ 1 123.0605 0.12
129.0443 C8H5N2+ 1 129.0447 -3.21
129.0697 C10H9+ 1 129.0699 -1.29
130.0653 C9H8N+ 1 130.0651 1.49
133.0448 C9H6F+ 1 133.0448 -0.11
139.0539 C11H7+ 1 139.0542 -2.06
140.0493 C10H6N+ 1 140.0495 -1.11
141.0571 C10H7N+ 1 141.0573 -1.49
142.0647 C10H8N+ 1 142.0651 -2.93
146.0526 C10H7F+ 1 146.0526 -0.48
153.0573 C11H7N+ 1 153.0573 0.13
154.0653 C11H8N+ 1 154.0651 1.39
155.06 C10H7N2+ 1 155.0604 -2.55
156.0807 C11H10N+ 1 156.0808 -0.36
159.0603 C11H8F+ 1 159.0605 -0.66
166.065 C12H8N+ 1 166.0651 -0.7
190.0647 C14H8N+ 1 190.0651 -2.03
195.0601 C14H8F+ 1 195.0605 -1.67
196.0691 C14H9F+ 1 196.0683 4.39
202.0652 C15H8N+ 1 202.0651 0.37
202.0774 C16H10+ 1 202.0777 -1.39
203.0723 C15H9N+ 1 203.073 -3.06
207.0601 C15H8F+ 1 207.0605 -1.71
208.0555 C14H7FN+ 1 208.0557 -0.84
209.0754 C15H10F+ 1 209.0761 -3.47
214.0648 C16H8N+ 1 214.0651 -1.38
215.0853 C17H11+ 1 215.0855 -1.24
216.0803 C16H10N+ 1 216.0808 -2.16
218.06 C15H8NO+ 1 218.06 -0.37
220.0553 C15H7FN+ 1 220.0557 -1.97
220.068 C16H9F+ 1 220.0683 -1.18
221.0634 C15H8FN+ 1 221.0635 -0.4
222.0712 C15H9FN+ 1 222.0714 -0.6
227.0728 C17H9N+ 1 227.073 -0.49
228.0804 C17H10N+ 1 228.0808 -1.78
232.0559 C16H7FN+ 1 232.0557 0.67
233.0628 C16H8FN+ 1 233.0635 -3.17
233.0759 C17H10F+ 1 233.0761 -0.92
234.0712 C16H9FN+ 1 234.0714 -0.53
235.0791 C16H10FN+ 1 235.0792 -0.38
237.0584 C15H8FNO+ 2 237.0584 -0.27
238.0663 C15H9FNO+ 2 238.0663 -0.04
240.0807 C18H10N+ 2 240.0808 -0.19
241.0885 C18H11N+ 1 241.0886 -0.34
242.0963 C18H12N+ 1 242.0964 -0.4
244.0687 C18H9F+ 1 244.0683 1.68
245.0636 C17H8FN+ 1 245.0635 0.33
245.0759 C18H10F+ 1 245.0761 -0.92
246.0711 C17H9FN+ 1 246.0714 -0.99
247.079 C17H10FN+ 1 247.0792 -0.81
250.1027 C17H13FN+ 1 250.1027 0.34
259.0797 C18H10FN+ 1 259.0792 1.97
260.0865 C18H11FN+ 1 260.087 -2.01
261.0948 C18H12FN+ 1 261.0948 -0.23
262.1021 C18H13FN+ 1 262.1027 -2.08
PK$NUM_PEAK: 66
PK$PEAK: m/z int. rel.int.
58.0651 291507.5 53
72.0806 45791.4 8
83.0291 49022.4 9
84.0808 50239.1 9
89.0384 63313.1 11
103.0541 30874.5 5
109.0448 5403631.3 999
115.0543 42753.9 7
116.0494 1037769.3 191
121.0447 112339.8 20
123.024 57653.4 10
123.0605 43389.1 8
129.0443 24382.4 4
129.0697 172506 31
130.0653 41967.2 7
133.0448 67226.3 12
139.0539 47755.8 8
140.0493 365094 67
141.0571 24404.4 4
142.0647 74100.5 13
146.0526 30528.9 5
153.0573 22316.9 4
154.0653 89229.8 16
155.06 45635.2 8
156.0807 116748.9 21
159.0603 46240.9 8
166.065 671492.9 124
190.0647 115576.7 21
195.0601 26513.3 4
196.0691 35319.3 6
202.0652 28311.8 5
202.0774 39163.5 7
203.0723 51449.8 9
207.0601 98414.6 18
208.0555 91105.9 16
209.0754 29210.5 5
214.0648 55942 10
215.0853 228715.8 42
216.0803 38880.8 7
218.06 170741.2 31
220.0553 109053.7 20
220.068 316396.8 58
221.0634 710247.5 131
222.0712 254661.3 47
227.0728 743624.6 137
228.0804 45106.3 8
232.0559 23201 4
233.0628 32589.8 6
233.0759 123923.7 22
234.0712 1198855.7 221
235.0791 166496.3 30
237.0584 46422.5 8
238.0663 86749.1 16
240.0807 199964.5 36
241.0885 166432.4 30
242.0963 103177.2 19
244.0687 43416.9 8
245.0636 50149.7 9
245.0759 37618.9 6
246.0711 928897.1 171
247.079 1287748.2 238
250.1027 85502.1 15
259.0797 24696.2 4
260.0865 110391.3 20
261.0948 153638.6 28
262.1021 234536.4 43
//
