ACCESSION: MSBNK-Eawag-EA290106
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [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 7500
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$SPLASH: splash10-0a4i-0970000000-f27f46e3a573498d9f9b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -0.79
  83.0289 C5H4F+ 1 83.0292 -3.67
  84.0805 C5H10N+ 1 84.0808 -3.04
  89.0386 C7H5+ 1 89.0386 0.15
  103.0544 C8H7+ 1 103.0542 1.88
  109.0448 C7H6F+ 1 109.0448 0.05
  116.0495 C8H6N+ 1 116.0495 -0.13
  121.045 C8H6F+ 1 121.0448 1.53
  123.024 C7H4FO+ 1 123.0241 -0.89
  128.0622 C10H8+ 1 128.0621 0.77
  129.0696 C10H9+ 1 129.0699 -1.99
  130.0645 C9H8N+ 1 130.0651 -4.43
  133.0448 C9H6F+ 1 133.0448 -0.19
  139.0538 C11H7+ 1 139.0542 -3.07
  140.0493 C10H6N+ 1 140.0495 -1.18
  142.0645 C10H8N+ 1 142.0651 -4.26
  154.0645 C11H8N+ 1 154.0651 -3.87
  155.0603 C10H7N2+ 1 155.0604 -0.61
  156.0809 C11H10N+ 1 156.0808 0.6
  159.0606 C11H8F+ 1 159.0605 0.85
  166.065 C12H8N+ 1 166.0651 -0.64
  183.0599 C13H8F+ 1 183.0605 -3.3
  189.07 C15H9+ 1 189.0699 0.39
  190.0651 C14H8N+ 1 190.0651 -0.19
  207.0608 C15H8F+ 1 207.0605 1.43
  208.0557 C14H7FN+ 1 208.0557 0.03
  214.0657 C16H8N+ 2 214.0651 2.68
  215.0853 C17H11+ 1 215.0855 -1.15
  218.0604 C15H8NO+ 1 218.06 1.74
  221.0635 C15H8FN+ 1 221.0635 -0.18
  222.0716 C15H9FN+ 1 222.0714 1.15
  227.0729 C17H9N+ 1 227.073 -0.27
  228.0804 C17H10N+ 1 228.0808 -1.65
  233.0756 C17H10F+ 1 233.0761 -2.21
  234.0712 C16H9FN+ 1 234.0714 -0.57
  235.0787 C16H10FN+ 1 235.0792 -1.95
  238.066 C15H9FNO+ 2 238.0663 -1
  240.0812 C18H10N+ 2 240.0808 1.73
  241.0881 C18H11N+ 1 241.0886 -2.16
  242.0965 C18H12N+ 2 242.0964 0.39
  245.0646 C17H8FN+ 1 245.0635 4.49
  246.0711 C17H9FN+ 1 246.0714 -1.07
  247.0791 C17H10FN+ 1 247.0792 -0.48
  250.1034 C17H13FN+ 1 250.1027 3.02
  261.0948 C18H12FN+ 1 261.0948 -0.19
  262.1019 C18H13FN+ 1 262.1027 -2.92
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  58.0651 330165.8 51
  83.0289 41050.6 6
  84.0805 48403.9 7
  89.0386 61298.9 9
  103.0544 62958.7 9
  109.0448 6377853.5 999
  116.0495 1193873.7 187
  121.045 123477.1 19
  123.024 93242.4 14
  128.0622 37389.7 5
  129.0696 152732.3 23
  130.0645 69801.3 10
  133.0448 103756.7 16
  139.0538 81686.9 12
  140.0493 357801.1 56
  142.0645 70994.3 11
  154.0645 96351.3 15
  155.0603 44747.8 7
  156.0809 136759.2 21
  159.0606 61103.4 9
  166.065 795827.5 124
  183.0599 53088.3 8
  189.07 37028.9 5
  190.0651 99529.3 15
  207.0608 80535.3 12
  208.0557 78657.2 12
  214.0657 85822 13
  215.0853 253115 39
  218.0604 161848.7 25
  221.0635 733902.1 114
  222.0716 217085.8 34
  227.0729 814140.1 127
  228.0804 46159.7 7
  233.0756 177714.3 27
  234.0712 1510470.3 236
  235.0787 206413.3 32
  238.066 103304.8 16
  240.0812 283027.2 44
  241.0881 216119.7 33
  242.0965 116736.6 18
  245.0646 55730.1 8
  246.0711 989576.4 155
  247.0791 1581117.7 247
  250.1034 111595.2 17
  261.0948 209397.7 32
  262.1019 242077.3 37
//