ACCESSION: MSBNK-UFZ-WANA0465237762PH
RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 80%; R=15000; [M+H]+
DATE: 2023.08.13
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$MASS_SPECTROMETRY: COLLISION_ENERGY 80 % (nominal)
AC$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 13.421 min

MS$FOCUSED_ION: BASE_PEAK 308.0047
MS$FOCUSED_ION: PRECURSOR_M/Z 308.004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 29930630
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$SPLASH: splash10-03dj-0950000000-731a98c7528c18303882
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0228 C6H3+ 1 75.0229 -2.01
  83.029 C5H4F+ 1 83.0292 -1.68
  93.0332 C6H5O+ 1 93.0335 -3.51
  95.0291 C6H4F+ 1 95.0292 -0.92
  109.0445 C7H6F+ 1 109.0448 -2.48
  111.0242 C6H4FO+ 2 111.0241 0.88
  112.0316 C6H5FO+ 1 112.0319 -2.4
  113.0397 C6H6FO+ 2 113.0397 -0.61
  114.0337 C8H4N+ 1 114.0338 -0.79
  115.0415 C8H5N+ 1 115.0417 -0.91
  122.9996 C7H4Cl+ 1 122.9996 -0.41
  132.0441 C8H6NO+ 1 132.0444 -1.95
  150.0104 C8H5ClN+ 2 150.0105 -0.38
  156.9601 C7H3Cl2+ 1 156.9606 -3.13
  162.0104 C9H5ClN+ 2 162.0105 -0.7
  168.021 C8H7ClNO+ 1 168.0211 -0.5
  169.9683 C8H4Cl2+ 1 169.9685 -0.89
  178.0055 C9H5ClNO+ 1 178.0054 0.56
  179.0133 C9H6ClNO+ 1 179.0132 0.39
  180.0209 C9H7ClNO+ 1 180.0211 -0.96
  182.0518 C13H7F+ 1 182.0526 -4.62
  183.0604 C13H8F+ 1 183.0605 -0.5
  183.9715 C8H4Cl2N+ 2 183.9715 -0.11
  184.9792 C8H5Cl2N+ 2 184.9794 -0.69
  190.065 C14H8N+ 1 190.0651 -0.71
  195.9718 C9H4Cl2N+ 3 195.9715 1.35
  196.9793 C9H5Cl2N+ 2 196.9794 -0.51
  208.0555 C14H7FN+ 1 208.0557 -0.95
  209.0634 C14H8FN+ 1 209.0635 -0.79
  210.0713 C14H9FN+ 1 210.0714 -0.05
  212.974 C9H5Cl2NO+ 1 212.9743 -1.4
  213.982 C9H6Cl2NO+ 1 213.9821 -0.6
  217.0213 C13H7ClF+ 1 217.0215 -1.04
  219.0243 C12H7ClFN+ 2 219.0246 -1.01
  224.0261 C14H7ClN+ 1 224.0262 -0.3
  225.0338 C14H8ClN+ 1 225.034 -0.7
  226.0424 C14H9ClN+ 1 226.0418 2.68
  237.0583 C15H8FNO+ 1 237.0584 -0.69
  238.0669 C15H9FNO+ 1 238.0663 2.72
  243.0246 C14H7ClFN+ 1 243.0246 0.28
  244.0322 C14H8ClFN+ 1 244.0324 -0.65
  245.0401 C14H9ClFN+ 1 245.0402 -0.52
  253.0287 C15H8ClNO+ 1 253.0289 -0.65
  254.0375 C15H9ClNO+ 1 254.0367 3.26
  255.0255 C15H7ClFN+ 1 255.0246 3.89
  260.003 C14H8Cl2N+ 2 260.0028 0.72
  272.027 C15H8ClFNO+ 1 272.0273 -1.15
  279.0015 C14H8Cl2FN+ 1 279.0012 0.93
  280.0097 C14H9Cl2FN+ 1 280.0091 2.29
  287.9971 C15H8Cl2NO+ 1 287.9977 -2.39
  289.9924 C15H7Cl2FN+ 1 289.9934 -3.43
  308.0038 C15H9Cl2FNO+ 1 308.004 -0.46
PK$NUM_PEAK: 52
PK$PEAK: m/z int. rel.int.
  75.0228 64405.2 32
  83.029 11638.5 5
  93.0332 5587.2 2
  95.0291 132613.4 66
  109.0445 9224.5 4
  111.0242 4660.3 2
  112.0316 6466.2 3
  113.0397 58398.3 29
  114.0337 11489.6 5
  115.0415 24358 12
  122.9996 83719.4 41
  132.0441 8918.5 4
  150.0104 231317.2 115
  156.9601 4900.9 2
  162.0104 790282.1 396
  168.021 55291.2 27
  169.9683 22508.4 11
  178.0055 16505.5 8
  179.0133 30108.7 15
  180.0209 15418.1 7
  182.0518 5035.8 2
  183.0604 24925.6 12
  183.9715 37105.4 18
  184.9792 162966.7 81
  190.065 13301.7 6
  195.9718 15337.5 7
  196.9793 1993640 999
  208.0555 20500.7 10
  209.0634 94671.4 47
  210.0713 60477.7 30
  212.974 30803.3 15
  213.982 1205382.2 604
  217.0213 18653.9 9
  219.0243 18951.7 9
  224.0261 8637.9 4
  225.0338 55013 27
  226.0424 11549.7 5
  237.0583 143546.5 71
  238.0669 19443.8 9
  243.0246 25567 12
  244.0322 114040.6 57
  245.0401 176407.8 88
  253.0287 26071.9 13
  254.0375 14890.5 7
  255.0255 6647.5 3
  260.003 7566.1 3
  272.027 268161.2 134
  279.0015 7113.3 3
  280.0097 16876.7 8
  287.9971 16034.4 8
  289.9924 4354.3 2
  308.0038 92860.4 46
//