ACCESSION: MSBNK-UFZ-WANA046511C9CFPH
RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 40%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 % (nominal)
AC$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$SPLASH: splash10-0a4i-0009000000-67ff3e66442637538c1c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  196.9791 C9H5Cl2N+ 2 196.9794 -1.14
  213.9816 C9H6Cl2NO+ 1 213.9821 -2.17
  244.0322 C14H8ClFN+ 1 244.0324 -0.65
  245.0401 C14H9ClFN+ 1 245.0402 -0.45
  272.0268 C15H8ClFNO+ 1 272.0273 -1.78
  280.0077 C14H9Cl2FN+ 1 280.0091 -4.96
  308.0034 C15H9Cl2FNO+ 1 308.004 -1.71
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  196.9791 32311.6 15
  213.9816 7957.2 3
  244.0322 2658.4 1
  245.0401 6440.9 3
  272.0268 49227.6 23
  280.0077 8624.1 4
  308.0034 2058445.8 999
//