ACCESSION: MSBNK-Eawag-EQ00353506
RECORD_TITLE: Quinoxyfen; LC-ESI-QFT; MS2; CE: 90%; 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 90 % (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: splash10-03di-2920000000-a7070e2b5002ece32a4e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0229 C4H3+ 1 51.0229 0.44
  71.0291 C4H4F+ 1 71.0292 -0.77
  74.0151 C6H2+ 1 74.0151 0.11
  75.023 C6H3+ 1 75.0229 0.33
  89.0386 C7H5+ 1 89.0386 0.76
  95.0292 C6H4F+ 1 95.0292 0.76
  113.0398 C6H6FO+ 2 113.0397 0.31
  114.034 C8H4N+ 1 114.0338 1.5
  115.0418 C8H5N+ 1 115.0417 1.01
  122.9997 C7H4Cl+ 1 122.9996 0.47
  127.0419 C9H5N+ 1 127.0417 2.21
  132.0442 C8H6NO+ 1 132.0444 -1.69
  150.0105 C8H5ClN+ 2 150.0105 0.05
  151.0183 C8H6ClN+ 2 151.0183 -0.03
  161.0024 C9H4ClN+ 2 161.0027 -1.46
  162.0105 C9H5ClN+ 2 162.0105 0.17
  168.0212 C8H7ClNO+ 1 168.0211 0.95
  169.9683 C8H4Cl2+ 1 169.9685 -0.96
  171.9714 C7H4Cl2N+ 2 171.9715 -0.54
  179.0133 C9H6ClNO+ 1 179.0132 0.11
  180.0209 C9H7ClNO+ 1 180.0211 -0.72
  183.0606 C13H8F+ 1 183.0605 0.52
  184.9794 C8H5Cl2N+ 2 184.9794 0.02
  190.0652 C14H8N+ 1 190.0651 0.28
  196.9795 C9H5Cl2N+ 3 196.9794 0.87
  208.0557 C14H7FN+ 1 208.0557 -0.07
  209.0636 C14H8FN+ 1 209.0635 0.54
  210.0712 C14H9FN+ 1 210.0714 -0.74
  213.9822 C9H6Cl2NO+ 1 213.9821 0.28
  217.0213 C13H7ClF+ 1 217.0215 -1.05
  237.0585 C15H8FNO+ 1 237.0584 0.35
  244.0322 C14H8ClFN+ 1 244.0324 -0.62
  245.0407 C14H9ClFN+ 1 245.0402 1.9
  272.0273 C15H8ClFNO+ 1 272.0273 0.13
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  51.0229 445805.9 12
  71.0291 500543.4 14
  74.0151 2200089.5 63
  75.023 12648637 365
  89.0386 504805.5 14
  95.0292 2391520.8 69
  113.0398 3962539 114
  114.034 881000.6 25
  115.0418 1951267.6 56
  122.9997 4656255.5 134
  127.0419 1466195.2 42
  132.0442 517554.6 14
  150.0105 2635948 76
  151.0183 2148438.8 62
  161.0024 486642.8 14
  162.0105 34530272 999
  168.0212 1652284.4 47
  169.9683 1295549.6 37
  171.9714 555461.8 16
  179.0133 2670325.2 77
  180.0209 939268.6 27
  183.0606 1133339.5 32
  184.9794 3258841.5 94
  190.0652 1044169.4 30
  196.9795 8125175 235
  208.0557 1330984.9 38
  209.0636 2060453.5 59
  210.0712 1093911.9 31
  213.9822 11908562 344
  217.0213 360609.6 10
  237.0585 3037889.2 87
  244.0322 632884.1 18
  245.0407 713413.9 20
  272.0273 1157697.2 33
//
