ACCESSION: MSBNK-Eawag-EA290109
RECORD_TITLE: Citalopram; LC-ESI-ITFT; MS2; CE: 30%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 % (nominal)
AC$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$SPLASH: splash10-004i-0129000000-474ae50db9e74e5a31be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  58.0651 C3H8N+ 1 58.0651 -1.13
  109.0447 C7H6F+ 1 109.0448 -0.78
  116.0494 C8H6N+ 1 116.0495 -0.57
  144.0443 C9H6NO+ 1 144.0444 -0.35
  156.0806 C11H10N+ 1 156.0808 -1.06
  166.0649 C12H8N+ 1 166.0651 -1.24
  184.0757 C12H10NO+ 1 184.0757 -0.16
  234.0709 C16H9FN+ 1 234.0714 -1.85
  236.0868 C16H11FN+ 1 236.087 -0.82
  238.0658 C15H9FNO+ 2 238.0663 -1.88
  242.0958 C18H12N+ 1 242.0964 -2.63
  247.0796 C17H10FN+ 1 247.0792 1.66
  250.1024 C17H13FN+ 1 250.1027 -1.06
  262.1025 C18H13FN+ 1 262.1027 -0.74
  280.1131 C18H15FNO+ 1 280.1132 -0.28
  307.1603 C20H20FN2+ 1 307.1605 -0.82
  325.1711 C20H22FN2O+ 1 325.1711 0.16
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  58.0651 49985.5 3
  109.0447 1919214 137
  116.0494 208226.1 14
  144.0443 43539.5 3
  156.0806 147896.3 10
  166.0649 178069.5 12
  184.0757 26845.2 1
  234.0709 124258.2 8
  236.0868 49838.8 3
  238.0658 67938.4 4
  242.0958 45203.4 3
  247.0796 46715.6 3
  250.1024 77051.9 5
  262.1025 3514157.9 251
  280.1131 302073.3 21
  307.1603 339015.5 24
  325.1711 13960820.3 999
//