ACCESSION: MSBNK-Eawag-EQ00353504
RECORD_TITLE: Quinoxyfen; LC-ESI-QFT; MS2; CE: 60%; 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 60 % (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: splash10-06r2-0793000000-d7caa9d6b640b2022d96
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.023 C6H3+ 1 75.0229 1.35
  95.0293 C6H4F+ 1 95.0292 1.32
  113.0398 C6H6FO+ 2 113.0397 0.78
  123 C7H4Cl+ 1 122.9996 3.32
  133.0522 C8H7NO+ 1 133.0522 0.06
  150.0106 C8H5ClN+ 2 150.0105 0.76
  162.0105 C9H5ClN+ 2 162.0105 -0.11
  166.0054 C8H5ClNO+ 1 166.0054 0.1
  168.0211 C8H7ClNO+ 1 168.0211 0.22
  184.9793 C8H5Cl2N+ 2 184.9794 -0.39
  196.9795 C9H5Cl2N+ 2 196.9794 0.79
  209.0636 C14H8FN+ 1 209.0635 0.25
  210.071 C14H9FN+ 1 210.0714 -1.54
  213.9822 C9H6Cl2NO+ 1 213.9821 0.57
  217.0218 C13H7ClF+ 1 217.0215 1.48
  225.0343 C14H8ClN+ 2 225.034 1.31
  237.0586 C15H8FNO+ 1 237.0584 0.67
  244.0326 C14H8ClFN+ 1 244.0324 0.76
  245.0403 C14H9ClFN+ 1 245.0402 0.53
  253.0293 C15H8ClNO+ 1 253.0289 1.61
  254.0367 C15H9ClNO+ 1 254.0367 -0.06
  272.0274 C15H8ClFNO+ 1 272.0273 0.24
  280.0094 C14H9Cl2FN+ 1 280.0091 1.22
  287.9986 C15H8Cl2NO+ 1 287.9977 2.89
  308.0042 C15H9Cl2FNO+ 1 308.004 0.61
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  75.023 1002113.8 33
  95.0293 368037 12
  113.0398 2407485.8 81
  123 702937.4 23
  133.0522 414021.5 13
  150.0106 1348760.1 45
  162.0105 4034802.8 136
  166.0054 479411 16
  168.0211 2024256.5 68
  184.9793 876958.4 29
  196.9795 29567606 999
  209.0636 1010044.8 34
  210.071 611427.8 20
  213.9822 18012684 608
  217.0218 421009.9 14
  225.0343 964777.2 32
  237.0586 2566033 86
  244.0326 3731806.8 126
  245.0403 4995302.5 168
  253.0293 487076.4 16
  254.0367 403449.7 13
  272.0274 14688336 496
  280.0094 1441397 48
  287.9986 1116059.5 37
  308.0042 17429644 588
//
