ACCESSION: MSBNK-UFZ-WANA0465155BE0PH
RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)

CH$NAME: Quinoxyfen
CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₈Cl₂FNO
CH$EXACT_MASS: 306.996697456
CH$SMILES: FC1=CC=C(OC2=C3C(Cl)=CC(Cl)=CC3=NC=C2)C=C1
CH$IUPAC: InChI=1S/C15H8Cl2FNO/c16-9-7-12(17)15-13(8-9)19-6-5-14(15)20-11-3-1-10(18)2-4-11/h1-8H
CH$LINK: CAS 124495-18-7
CH$LINK: CHEBI 82040
CH$LINK: KEGG C18892
CH$LINK: PUBCHEM CID:3391107
CH$LINK: INCHIKEY WRPIRSINYZBGPK-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 2635909
CH$LINK: COMPTOX DTXSID2034881

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-320
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.461 min

MS$FOCUSED_ION: BASE_PEAK 308.0045
MS$FOCUSED_ION: PRECURSOR_M/Z 308.004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12103291
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 3.11.2

PK$SPLASH: splash10-052b-0897000000-71b2612ea42d45575755
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.0242 C6H4FO+ 2 111.0241 1.09
  150.0105 C8H5ClN+ 2 150.0105 0.11
  162.0105 C9H5ClN+ 2 162.0105 0.11
  168.021 C8H7ClNO+ 1 168.0211 -0.58
  178.0055 C9H5ClNO+ 1 178.0054 0.35
  183.9716 C8H4Cl2N+ 2 183.9715 0.54
  195.9717 C9H4Cl2N+ 2 195.9715 0.79
  196.9794 C9H5Cl2N+ 2 196.9794 0.1
  209.0638 C14H8FN+ 1 209.0635 1.37
  210.0713 C14H9FN+ 1 210.0714 -0.37
  212.9741 C9H5Cl2NO+ 1 212.9743 -0.91
  213.9821 C9H6Cl2NO+ 1 213.9821 -0.11
  217.0217 C13H7ClF+ 1 217.0215 1.07
  219.0244 C12H7ClFN+ 2 219.0246 -0.79
  225.0338 C14H8ClN+ 1 225.034 -0.96
  232.991 C13H7Cl2+ 1 232.9919 -4.2
  237.0584 C15H8FNO+ 1 237.0584 -0.33
  238.0669 C15H9FNO+ 1 238.0663 2.56
  244.0322 C14H8ClFN+ 1 244.0324 -0.65
  245.0401 C14H9ClFN+ 1 245.0402 -0.27
  253.0293 C15H8ClNO+ 1 253.0289 1.55
  254.0367 C15H9ClNO+ 1 254.0367 -0.25
  260.0017 C14H8Cl2N+ 1 260.0028 -4.44
  272.0272 C15H8ClFNO+ 1 272.0273 -0.32
  273.0356 C15H9ClFNO+ 1 273.0351 1.87
  280.009 C14H9Cl2FN+ 1 280.0091 -0.28
  287.9971 C15H8Cl2NO+ 1 287.9977 -2.13
  308.0038 C15H9Cl2FNO+ 1 308.004 -0.62
PK$NUM_PEAK: 28
PK$PEAK: m/z int. rel.int.
  111.0242 1802.3 4
  150.0105 31292.3 83
  162.0105 8837.1 23
  168.021 5797.7 15
  178.0055 5473.2 14
  183.9716 5976.5 15
  195.9717 3323 8
  196.9794 369940.8 989
  209.0638 5249.1 14
  210.0713 3498.2 9
  212.9741 6598.2 17
  213.9821 142911.2 382
  217.0217 3086.4 8
  219.0244 3590.4 9
  225.0338 4658.5 12
  232.991 1131.1 3
  237.0584 11733.9 31
  238.0669 3050 8
  244.0322 32326 86
  245.0401 52225.1 139
  253.0293 4633.8 12
  254.0367 3716.4 9
  260.0017 2340.7 6
  272.0272 144641.9 386
  273.0356 4944.5 13
  280.009 19070.3 51
  287.9971 9118.9 24
  308.0038 373528.4 999
//