ACCESSION: MSBNK-Eawag_Additional_Specs-ET401201
RECORD_TITLE: CIT_p_341.1661_16.2; LC-ESI-QFT; MS2; CE: 20%; R=17500; [M+H]+
DATE: 2020.12.17
AUTHORS: B. Clerc, R. Gulde, B. Lauper [com], C. McArdell, Department of Environmental Chemistry, Eawag
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2020
PUBLICATION: Gulde et al. 2020, Formation of transformation products during ozonation of secondary wastewater effluent and their fate in post-treatment: From laboratory- to full-scale, Water Research
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 4012

CH$NAME: CIT_p_341.1661_16.2
CH$NAME: Citalopram N-oxide
CH$NAME: 3-[5-cyano-1-(4-fluorophenyl)-3H-2-benzofuran-1-yl]-N,N-dimethylpropan-1-amine oxide
CH$COMPOUND_CLASS: identified ozonation transformation product
CH$FORMULA: C₂₀H₂₁FN₂O₂
CH$EXACT_MASS: 340.1587
CH$SMILES: C[N+]([O-])(CCCC1(OCC2=C1C=CC(C#N)=C2)C3=CC=C(F)C=C3)C
CH$IUPAC: InChI=1S/C20H21FN2O2/c1-23(2,24)11-3-10-20(17-5-7-18(21)8-6-17)19-9-4-15(13-22)12-16(19)14-25-20/h4-9,12H,3,10-11,14H2,1-2H3
CH$LINK: CHEBI 80602
CH$LINK: PUBCHEM CID:10068142
CH$LINK: INCHIKEY DIOGFDCEWUUSBQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 8243682

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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME C18 Atlantis T3 5 um, 3x150 mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 260/40 at 0 min, 260/40 at 5 min, 15/285 at 20 min, 15/285 at 29 min, 260/40 at 29.5 min, 260/40 at 35 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.508 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B MeOH with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 163.1329
MS$FOCUSED_ION: PRECURSOR_M/Z 341.166
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 68221616
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 2.99.2

PK$SPLASH: splash10-0006-0179000000-e0a513ddaf6a527ba3d1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  62.06 C2H8NO+ 1 62.06 -0.02
  109.0448 C7H6F+ 1 109.0448 -0.03
  116.0494 C8H6N+ 1 116.0495 -0.72
  123.0239 C7H4FO+ 1 123.0241 -1.05
  144.0444 C9H6NO+ 1 144.0444 0.17
  156.0808 C11H10N+ 1 156.0808 -0.04
  166.065 C12H8N+ 1 166.0651 -0.91
  184.0757 C12H10NO+ 1 184.0757 -0.09
  234.0705 C16H9FN+ 1 234.0714 -3.56
  236.086 C16H11FN+ 1 236.087 -4.4
  262.1027 C18H13FN+ 1 262.1027 0.08
  280.1132 C18H15FNO+ 1 280.1132 -0.19
  341.166 C20H22FN2O2+ 1 341.166 -0.06
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  62.06 141741.5 2
  109.0448 8111012.5 135
  116.0494 1012298.8 16
  123.0239 374614.5 6
  144.0444 83359.4 1
  156.0808 329732.8 5
  166.065 853456.2 14
  184.0757 767849.6 12
  234.0705 438368.7 7
  236.086 111520.7 1
  262.1027 29856610 497
  280.1132 20013042 333
  341.166 59980316 999
//