ACCESSION: MSBNK-UFZ-WANA046525AF82PH
RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-03dj-0940000000-21a032700ac652d16155
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0228 C6H3+ 1 75.0229 -2.31
  83.029 C5H4F+ 1 83.0292 -1.41
  93.0334 C6H5O+ 1 93.0335 -0.64
  95.029 C6H4F+ 1 95.0292 -1.16
  109.0446 C7H6F+ 1 109.0448 -1.99
  112.0317 C6H5FO+ 1 112.0319 -1.71
  113.0396 C6H6FO+ 1 113.0397 -1.29
  114.0337 C8H4N+ 1 114.0338 -0.86
  115.0415 C8H5N+ 1 115.0417 -1.04
  122.9995 C7H4Cl+ 1 122.9996 -0.9
  132.0442 C8H6NO+ 1 132.0444 -1.37
  133.0522 C8H7NO+ 1 133.0522 -0.44
  150.0104 C8H5ClN+ 2 150.0105 -0.58
  156.9604 C7H3Cl2+ 1 156.9606 -1.18
  161.0025 C9H4ClN+ 2 161.0027 -0.81
  162.0104 C9H5ClN+ 2 162.0105 -0.89
  168.021 C8H7ClNO+ 1 168.0211 -0.5
  169.9684 C8H4Cl2+ 1 169.9685 -0.35
  178.0054 C9H5ClNO+ 1 178.0054 -0.38
  179.0132 C9H6ClNO+ 1 179.0132 -0.38
  180.0208 C9H7ClNO+ 1 180.0211 -1.73
  182.0522 C13H7F+ 1 182.0526 -2.35
  183.0603 C13H8F+ 1 183.0605 -0.67
  183.9715 C8H4Cl2N+ 2 183.9715 -0.28
  184.9792 C8H5Cl2N+ 2 184.9794 -1.02
  190.0651 C14H8N+ 1 190.0651 -0.39
  195.9714 C9H4Cl2N+ 2 195.9715 -0.91
  196.9792 C9H5Cl2N+ 2 196.9794 -0.74
  208.0554 C14H7FN+ 1 208.0557 -1.39
  209.0634 C14H8FN+ 1 209.0635 -0.72
  210.0713 C14H9FN+ 1 210.0714 -0.42
  212.9741 C9H5Cl2NO+ 1 212.9743 -0.68
  213.9819 C9H6Cl2NO+ 1 213.9821 -0.81
  217.0211 C13H7ClF+ 1 217.0215 -1.96
  219.0245 C12H7ClFN+ 2 219.0246 -0.45
  224.0255 C14H7ClN+ 1 224.0262 -2.82
  225.0338 C14H8ClN+ 1 225.034 -0.84
  226.0424 C14H9ClN+ 1 226.0418 2.62
  237.0582 C15H8FNO+ 1 237.0584 -1.08
  238.0667 C15H9FNO+ 1 238.0663 1.63
  243.0244 C14H7ClFN+ 1 243.0246 -0.47
  244.0321 C14H8ClFN+ 1 244.0324 -1.09
  245.0399 C14H9ClFN+ 1 245.0402 -1.14
  253.029 C15H8ClNO+ 1 253.0289 0.31
  254.0365 C15H9ClNO+ 1 254.0367 -0.89
  255.0236 C15H7ClFN+ 1 255.0246 -3.76
  272.027 C15H8ClFNO+ 1 272.0273 -1.15
  279.0006 C14H8Cl2FN+ 1 279.0012 -2.14
  308.0038 C15H9Cl2FNO+ 1 308.004 -0.56
PK$NUM_PEAK: 49
PK$PEAK: m/z int. rel.int.
  75.0228 118635.1 131
  83.029 6701.2 7
  93.0334 4178.4 4
  95.029 114363.7 126
  109.0446 10337.5 11
  112.0317 3826.4 4
  113.0396 36008.1 39
  114.0337 12735.2 14
  115.0415 35279.5 39
  122.9995 89907.7 99
  132.0442 2939.8 3
  133.0522 6371.8 7
  150.0104 159427.6 176
  156.9604 6030.9 6
  161.0025 13136.7 14
  162.0104 900947.7 999
  168.021 29190.6 32
  169.9684 29730.9 32
  178.0054 11504.4 12
  179.0132 50131.9 55
  180.0208 14641 16
  182.0522 6057.9 6
  183.0603 27905.7 30
  183.9715 15071.5 16
  184.9792 141118.3 156
  190.0651 18881.4 20
  195.9714 13973.8 15
  196.9792 862055.8 955
  208.0554 21216.9 23
  209.0634 61334.2 68
  210.0713 42863.6 47
  212.9741 5923.3 6
  213.9819 642460.9 712
  217.0211 17506.7 19
  219.0245 9571.8 10
  224.0255 4415.5 4
  225.0338 32033.5 35
  226.0424 3742.1 4
  237.0582 105935.9 117
  238.0667 7727 8
  243.0244 15699.5 17
  244.0321 43906.6 48
  245.0399 58640.4 65
  253.029 10654.9 11
  254.0365 5546.3 6
  255.0236 4080.3 4
  272.027 79829.3 88
  279.0006 3429.1 3
  308.0038 7074.8 7
//