ACCESSION: MSBNK-CASMI_2016-SM843104
RECORD_TITLE: Quinoxyfen; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8431

CH$NAME: Quinoxyfen
CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₈Cl₂FNO
CH$EXACT_MASS: 306.99670
CH$SMILES: Fc1ccc(Oc2ccnc3cc(Cl)cc(Cl)c23)cc1
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$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.458 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 308.0037
MS$FOCUSED_ION: PRECURSOR_M/Z 308.004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0a4i-0129000000-3e6766c1ac8605672f32
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0231 C6H3+ 1 75.0229 1.85
  95.0296 C6H4F+ 1 95.0292 4.9
  113.0397 C6H6FO+ 2 113.0397 -0.13
  122.9995 C7H4Cl+ 1 122.9996 -0.6
  123.0353 C6H4FN2+ 1 123.0353 -0.23
  133.0521 C8H7NO+ 1 133.0522 -0.85
  150.0105 C8H5ClN+ 2 150.0105 -0.2
  162.0104 C9H5ClN+ 2 162.0105 -0.48
  166.0055 C8H5ClNO+ 1 166.0054 0.5
  168.021 C8H7ClNO+ 1 168.0211 -0.37
  183.9715 C8H4Cl2N+ 2 183.9715 -0.22
  184.979 C11H2ClO+ 2 184.9789 0.95
  195.9716 C9H4Cl2N+ 2 195.9715 0.25
  196.9793 C9H5Cl2N+ 2 196.9794 -0.19
  209.0634 C14H8FN+ 1 209.0635 -0.61
  210.0715 C14H9FN+ 1 210.0714 0.65
  212.9737 C9H5Cl2NO+ 1 212.9743 -2.59
  213.982 C9H6Cl2NO+ 1 213.9821 -0.41
  217.0216 C13H7ClF+ 1 217.0215 0.32
  225.0342 C14H8ClN+ 2 225.034 0.88
  228.9692 C9H5Cl2NO2+ 1 228.9692 0
  237.0582 C15H8FNO+ 1 237.0584 -0.84
  238.066 C15H9FNO+ 1 238.0663 -1.14
  244.0324 C14H8ClFN+ 1 244.0324 0.27
  245.0402 C14H9ClFN+ 1 245.0402 0.17
  253.0291 C15H8ClNO+ 1 253.0289 0.71
  254.0367 C15H9ClNO+ 1 254.0367 -0.12
  260.002 C14H8Cl2N+ 1 260.0028 -3.05
  272.0272 C15H8ClFNO+ 1 272.0273 -0.29
  273.0352 C15H9ClFNO+ 1 273.0351 0.35
  280.0091 C14H9Cl2FN+ 1 280.0091 -0.03
  287.9976 C15H8Cl2NO+ 1 287.9977 -0.41
  308.0039 C15H9Cl2FNO+ 1 308.004 -0.35
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  75.0231 705925.2 1
  95.0296 1032879.5 1
  113.0397 2397011 3
  122.9995 888525.8 1
  123.0353 3643652 5
  133.0521 756773.6 1
  150.0105 3502655.5 5
  162.0104 3928068 5
  166.0055 872776.9 1
  168.021 2868685.5 4
  183.9715 1331035.1 1
  184.979 924388.7 1
  195.9716 807387.4 1
  196.9793 66764092 97
  209.0634 1463250.1 2
  210.0715 989490.8 1
  212.9737 1202889.5 1
  213.982 32728588 47
  217.0216 687084.9 1
  225.0342 1287329.1 1
  228.9692 19808886 28
  237.0582 4333567 6
  238.066 862381.4 1
  244.0324 9695990 14
  245.0402 14079300 20
  253.0291 1698138.2 2
  254.0367 1468020.5 2
  260.002 910648.3 1
  272.0272 55602476 81
  273.0352 1516468.2 2
  280.0091 5843794 8
  287.9976 4026871.2 5
  308.0039 682862592 999
//