ACCESSION: MSBNK-CASMI_2016-SM859002
RECORD_TITLE: Citalopram; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2019.11.20 (Created 2016.12.12)
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8590

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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 7.755 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 325.1706
MS$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 2.3.1

PK$SPLASH: splash10-056r-0859000000-3f08947f4ced6a52e151
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0653 C3H8N+ 1 58.0651 2.3
  70.0652 C4H8N+ 1 70.0651 1.16
  72.0808 C4H10N+ 1 72.0808 0.66
  83.0291 C5H4F+ 1 83.0292 -0.7
  84.0808 C5H10N+ 1 84.0808 -0.15
  89.0386 C7H5+ 1 89.0386 0.81
  97.0447 C6H6F+ 1 97.0448 -1.26
  109.0448 C7H6F+ 1 109.0448 -0.44
  116.0494 C8H6N+ 1 116.0495 -0.49
  121.0447 C8H6F+ 1 121.0448 -0.99
  123.024 C7H4FO+ 1 123.0241 -0.45
  123.0604 C8H8F+ 1 123.0605 -0.09
  125.0398 C7H6FO+ 1 125.0397 0.67
  129.0699 C10H9+ 1 129.0699 -0.19
  130.0651 C9H8N+ 1 130.0651 -0.54
  133.0449 C9H6F+ 1 133.0448 0.72
  137.0761 C9H10F+ 1 137.0761 -0.38
  140.0494 C10H6N+ 1 140.0495 -0.75
  142.0651 C10H8N+ 1 142.0651 -0.51
  144.0443 C9H6NO+ 1 144.0444 -0.34
  146.0527 C10H7F+ 1 146.0526 0.47
  147.0602 C10H8F+ 1 147.0605 -1.78
  154.065 C11H8N+ 1 154.0651 -0.82
  156.0807 C11H10N+ 1 156.0808 -0.17
  158.06 C10H8NO+ 1 158.06 -0.56
  159.0604 C11H8F+ 1 159.0605 -0.47
  166.0651 C12H8N+ 1 166.0651 -0.33
  168.0804 C12H10N+ 1 168.0808 -2
  184.0757 C12H10NO+ 1 184.0757 -0.15
  215.0854 C17H11+ 1 215.0855 -0.36
  218.06 C15H8NO+ 1 218.06 -0.09
  220.068 C16H9F+ 1 220.0683 -1.24
  221.0634 C15H8FN+ 1 221.0635 -0.51
  222.0712 C15H9FN+ 1 222.0714 -0.76
  224.0868 C15H11FN+ 1 224.087 -0.7
  227.0728 C17H9N+ 1 227.073 -0.66
  233.076 C17H10F+ 1 233.0761 -0.29
  234.0713 C16H9FN+ 1 234.0714 -0.31
  235.0791 C16H10FN+ 1 235.0792 -0.29
  235.0917 C17H12F+ 1 235.0918 -0.23
  236.0869 C16H11FN+ 1 236.087 -0.65
  238.066 C15H9FNO+ 2 238.0663 -1.01
  240.0804 C18H10N+ 1 240.0808 -1.53
  241.0885 C18H11N+ 1 241.0886 -0.49
  242.0963 C18H12N+ 1 242.0964 -0.52
  245.076 C18H10F+ 1 245.0761 -0.43
  246.0714 C17H9FN+ 1 246.0714 0.1
  246.084 C18H11F+ 1 246.0839 0.4
  247.0791 C17H10FN+ 1 247.0792 -0.43
  250.1025 C17H13FN+ 1 250.1027 -0.48
  260.0866 C18H11FN+ 1 260.087 -1.43
  261.0947 C18H12FN+ 1 261.0948 -0.64
  262.1026 C18H13FN+ 1 262.1027 -0.33
  280.1131 C18H15FNO+ 1 280.1132 -0.47
  307.1605 C20H20FN2+ 1 307.1605 -0.08
  325.171 C20H22FN2O+ 1 325.1711 -0.17
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  58.0653 11459188 51
  70.0652 478872.5 2
  72.0808 611701.6 2
  83.0291 994765.1 4
  84.0808 2281497 10
  89.0386 340367.1 1
  97.0447 347664.9 1
  109.0448 160997936 719
  116.0494 23900004 106
  121.0447 1173268 5
  123.024 2131118 9
  123.0604 679509.5 3
  125.0398 410074.8 1
  129.0699 1666279.8 7
  130.0651 1198004.9 5
  133.0449 571891.6 2
  137.0761 552563.1 2
  140.0494 1725018.8 7
  142.0651 1128550 5
  144.0443 1792227 8
  146.0527 327777.7 1
  147.0602 839690.6 3
  154.065 910925.2 4
  156.0807 5205787.5 23
  158.06 466509.6 2
  159.0604 652826.4 2
  166.0651 11722807 52
  168.0804 827992.1 3
  184.0757 721497.3 3
  215.0854 2876483.8 12
  218.06 1008998.5 4
  220.068 1695963.8 7
  221.0634 7699396 34
  222.0712 3979661.5 17
  224.0868 500983.2 2
  227.0728 5757829.5 25
  233.076 1363176.6 6
  234.0713 25443992 113
  235.0791 913023.1 4
  235.0917 4083072.8 18
  236.0869 1965940.6 8
  238.066 2947707.5 13
  240.0804 1203158.5 5
  241.0885 1828728.2 8
  242.0963 5899844.5 26
  245.076 918325.9 4
  246.0714 2319078.8 10
  246.084 763106.2 3
  247.0791 15130099 67
  250.1025 3461280.8 15
  260.0866 1677497.9 7
  261.0947 1643038 7
  262.1026 51160728 228
  280.1131 3649059.8 16
  307.1605 4390526 19
  325.171 223433344 999
//