ACCESSION: MSBNK-Eawag-EQ00353505
RECORD_TITLE: Quinoxyfen; LC-ESI-QFT; MS2; CE: 75%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3535
CH$NAME: Quinoxyfen
CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C15H8Cl2FNO
CH$EXACT_MASS: 306.9966975
CH$SMILES: FC1=CC=C(OC2=CC=NC3=CC(Cl)=CC(Cl)=C23)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$LINK: CHEMSPIDER 2635909
AC$INSTRUMENT: Q Exactive Plus
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 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-330
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.956 min
MS$FOCUSED_ION: BASE_PEAK 308.0044
MS$FOCUSED_ION: PRECURSOR_M/Z 308.004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 283474084.27
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-03dj-1950000000-1c87a717b5fbbff5b13b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.023 C4H3+ 1 51.0229 0.52
  71.0291 C4H4F+ 1 71.0292 -1.2
  74.0151 C6H2+ 1 74.0151 -0.31
  75.0229 C6H3+ 1 75.0229 0.03
  95.0292 C6H4F+ 1 95.0292 0.28
  113.0398 C6H6FO+ 2 113.0397 0.45
  114.034 C8H4N+ 1 114.0338 1.77
  115.0417 C8H5N+ 1 115.0417 0.74
  122.9997 C7H4Cl+ 1 122.9996 0.78
  132.0446 C8H6NO+ 1 132.0444 1.54
  133.052 C8H7NO+ 1 133.0522 -1.32
  150.0105 C8H5ClN+ 2 150.0105 0.25
  151.0186 C8H6ClN+ 1 151.0183 1.99
  161.0031 C9H4ClN+ 2 161.0027 2.43
  162.0105 C9H5ClN+ 2 162.0105 0.08
  166.0054 C8H5ClNO+ 1 166.0054 -0.08
  168.0211 C8H7ClNO+ 1 168.0211 0.31
  169.9681 C8H4Cl2+ 1 169.9685 -1.94
  179.0133 C9H6ClNO+ 1 179.0132 0.53
  180.0213 C9H7ClNO+ 1 180.0211 1.56
  184.9795 C8H5Cl2N+ 2 184.9794 1.01
  195.9716 C9H4Cl2N+ 2 195.9715 0.38
  196.9795 C9H5Cl2N+ 2 196.9794 0.79
  208.0557 C14H7FN+ 1 208.0557 0.08
  209.0638 C14H8FN+ 1 209.0635 1.27
  210.0718 C14H9FN+ 1 210.0714 1.94
  212.974 C9H5Cl2NO+ 1 212.9743 -1.25
  213.9821 C9H6Cl2NO+ 1 213.9821 0.07
  217.0219 C13H7ClF+ 1 217.0215 1.84
  225.0342 C14H8ClN+ 2 225.034 1.04
  237.0584 C15H8FNO+ 1 237.0584 -0.04
  238.0664 C15H9FNO+ 1 238.0663 0.43
  244.0323 C14H8ClFN+ 1 244.0324 -0.43
  245.0405 C14H9ClFN+ 1 245.0402 1.21
  253.0289 C15H8ClNO+ 1 253.0289 -0.14
  254.0367 C15H9ClNO+ 1 254.0367 -0.18
  272.0273 C15H8ClFNO+ 1 272.0273 0.02
  308.0041 C15H9Cl2FNO+ 1 308.004 0.51
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  51.023 607629.4 30
  71.0291 445029.3 22
  74.0151 755253.9 38
  75.0229 4598977.5 232
  95.0292 1374057.6 69
  113.0398 4001733.8 201
  114.034 366656.9 18
  115.0417 754785.1 38
  122.9997 2404531.5 121
  132.0446 466301.7 23
  133.052 465175 23
  150.0105 1774099.5 89
  151.0186 422696.9 21
  161.0031 237742.7 11
  162.0105 18166876 916
  166.0054 358891 18
  168.0211 1601684.9 80
  169.9681 408499.6 20
  179.0133 924520.7 46
  180.0213 547236.2 27
  184.9795 2807806 141
  195.9716 216625.4 10
  196.9795 19795134 999
  208.0557 407807.9 20
  209.0638 1768913.4 89
  210.0718 1108579.6 55
  212.974 347149.1 17
  213.9821 17052674 860
  217.0219 331418.4 16
  225.0342 1083589.9 54
  237.0584 3230198.5 163
  238.0664 295254.6 14
  244.0323 1461487 73
  245.0405 2032923.4 102
  253.0289 458605 23
  254.0367 234948.8 11
  272.0273 4287038 216
  308.0041 840725.1 42
//
