ACCESSION: MSBNK-UFZ-WANA0465213166PH
RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 70%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70 % (nominal)
AC$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$SPLASH: splash10-01ot-0971000000-027a35c088eb3e2bbef5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0228 C6H3+ 1 75.0229 -1.9
  83.0292 C5H4F+ 1 83.0292 0.25
  93.0334 C6H5O+ 1 93.0335 -1.05
  95.029 C6H4F+ 1 95.0292 -1.32
  109.0448 C7H6F+ 1 109.0448 0.04
  111.0238 C6H4FO+ 1 111.0241 -2.29
  113.0396 C6H6FO+ 1 113.0397 -0.75
  115.0415 C8H5N+ 1 115.0417 -1.64
  122.9996 C7H4Cl+ 1 122.9996 -0.28
  132.0441 C8H6NO+ 1 132.0444 -2.18
  133.0522 C8H7NO+ 1 133.0522 -0.44
  150.0104 C8H5ClN+ 2 150.0105 -0.68
  161.0025 C9H4ClN+ 2 161.0027 -0.9
  162.0103 C9H5ClN+ 2 162.0105 -0.99
  168.021 C8H7ClNO+ 1 168.0211 -0.6
  169.9689 C8H4Cl2+ 2 169.9685 2.79
  178.0053 C9H5ClNO+ 1 178.0054 -0.89
  183.0604 C13H8F+ 1 183.0605 -0.08
  183.9715 C8H4Cl2N+ 2 183.9715 -0.11
  184.9792 C8H5Cl2N+ 2 184.9794 -0.69
  195.9715 C9H4Cl2N+ 2 195.9715 -0.05
  196.9792 C9H5Cl2N+ 2 196.9794 -0.74
  208.0549 C14H7FN+ 1 208.0557 -3.74
  209.0633 C14H8FN+ 1 209.0635 -1.3
  210.0712 C14H9FN+ 1 210.0714 -0.78
  212.974 C9H5Cl2NO+ 1 212.9743 -1.25
  213.9819 C9H6Cl2NO+ 1 213.9821 -0.81
  217.0213 C13H7ClF+ 1 217.0215 -0.97
  219.0245 C12H7ClFN+ 2 219.0246 -0.38
  224.0251 C14H7ClN+ 1 224.0262 -4.59
  225.0338 C14H8ClN+ 1 225.034 -0.63
  226.0427 C14H9ClN+ 1 226.0418 4.17
  237.0582 C15H8FNO+ 1 237.0584 -1.08
  238.0661 C15H9FNO+ 1 238.0663 -0.55
  243.0241 C14H7ClFN+ 1 243.0246 -1.98
  244.0321 C14H8ClFN+ 1 244.0324 -0.96
  245.04 C14H9ClFN+ 1 245.0402 -0.71
  253.0285 C15H8ClNO+ 1 253.0289 -1.62
  254.0371 C15H9ClNO+ 1 254.0367 1.39
  260.0025 C14H8Cl2N+ 1 260.0028 -1.39
  265.9938 C13H7Cl2FN+ 1 265.9934 1.32
  272.027 C15H8ClFNO+ 1 272.0273 -1.26
  279.0019 C14H8Cl2FN+ 1 279.0012 2.24
  280.0089 C14H9Cl2FN+ 1 280.0091 -0.43
  287.9975 C15H8Cl2NO+ 1 287.9977 -1.02
  308.0036 C15H9Cl2FNO+ 1 308.004 -1.06
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  75.0228 27420.1 6
  83.0292 12629 3
  93.0334 14708 3
  95.029 123379.1 31
  109.0448 12964.6 3
  111.0238 19141 4
  113.0396 65674.6 16
  115.0415 9328.7 2
  122.9996 51958.1 13
  132.0441 15329.9 3
  133.0522 10377.4 2
  150.0104 389639.2 98
  161.0025 10525.7 2
  162.0103 423367.2 107
  168.021 79922.7 20
  169.9689 6859.8 1
  178.0053 43127.1 10
  183.0604 20907.2 5
  183.9715 63401.3 16
  184.9792 143585.2 36
  195.9715 31612.4 7
  196.9792 3952500.2 999
  208.0549 10145.2 2
  209.0633 109678.2 27
  210.0712 74647.4 18
  212.974 82558.4 20
  213.9819 1818186.5 459
  217.0213 34381.5 8
  219.0245 30718.4 7
  224.0251 13931 3
  225.0338 88485.7 22
  226.0427 10946.8 2
  237.0582 194601.3 49
  238.0661 31629 7
  243.0241 16968.7 4
  244.0321 268947.1 67
  245.04 434452.9 109
  253.0285 56691.5 14
  254.0371 33779 8
  260.0025 26844.3 6
  265.9938 8093.7 2
  272.027 856912.1 216
  279.0019 9942.6 2
  280.0089 87965.4 22
  287.9975 65694.9 16
  308.0036 896567.5 226
//