ACCESSION: MSBNK-UFZ-UF405504
RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4055

CH$NAME: Quinoxyfen
CH$NAME: 5,7-Dichloro-4-(4-fluorophenoxy)quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₈Cl₂FNO
CH$EXACT_MASS: 306.9967
CH$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 27.738 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 308.0038
MS$FOCUSED_ION: PRECURSOR_M/Z 308.004
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 2.2.1

PK$SPLASH: splash10-00di-0190000000-06c530b210c82fb4dd9d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.0105 C8H5ClN+ 2 150.0105 0.16
  162.0104 C9H5ClN+ 2 162.0105 -0.52
  183.9718 C8H4Cl2N+ 3 183.9715 1.22
  188.0257 C14H4O+ 2 188.0257 0.31
  196.9794 C9H5Cl2N+ 2 196.9794 0.25
  209.0632 C14H8FN+ 1 209.0635 -1.53
  213.9822 C9H6Cl2NO+ 1 213.9821 0.42
  217.0217 C13H7ClF+ 1 217.0215 1.22
  219.0245 C12H7ClFN+ 2 219.0246 -0.2
  225.0339 C14H8ClN+ 1 225.034 -0.45
  228.9684 C9H5Cl2NO2+ 2 228.9692 -3.4
  237.0585 C15H8FNO+ 1 237.0584 0.27
  238.0674 C15H9FNO+ 1 238.0663 4.87
  244.0325 C14H8ClFN+ 1 244.0324 0.49
  245.0404 C14H9ClFN+ 1 245.0402 0.61
  253.0287 C15H8ClNO+ 1 253.0289 -0.96
  254.0371 C15H9ClNO+ 1 254.0367 1.32
  256.033 C15H8ClFN+ 1 256.0324 2.37
  260.0031 C14H8Cl2N+ 2 260.0028 1.13
  272.0274 C15H8ClFNO+ 1 272.0273 0.27
  273.036 C15H9ClFNO+ 1 273.0351 3.34
  280.0091 C14H9Cl2FN+ 1 280.0091 0.22
  287.998 C15H8Cl2NO+ 1 287.9977 0.81
  308.0042 C15H9Cl2FNO+ 1 308.004 0.68
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  150.0105 35036.2 5
  162.0104 16255.2 2
  183.9718 17323 2
  188.0257 10440.1 1
  196.9794 996870.1 155
  209.0632 14267.5 2
  213.9822 236262.4 36
  217.0217 15449.9 2
  219.0245 23075.6 3
  225.0339 11647.5 1
  228.9684 9136.7 1
  237.0585 86866.8 13
  238.0674 23155.5 3
  244.0325 474489 74
  245.0404 627012.8 97
  253.0287 36620.4 5
  254.0371 82963.4 12
  256.033 12729.5 1
  260.0031 23404.4 3
  272.0274 6399652.5 999
  273.036 41532.7 6
  280.0091 591961 92
  287.998 586061.4 91
  308.0042 31691.2 4
//