ACCESSION: MSBNK-Athens_Univ-AU254706
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; CE: Ramp 21.8-32.6 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2547

CH$NAME: Quinoxyfen
CH$NAME: 5,7-dichloro-4-(4-fluorophenoxy)quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₈Cl₂FNO
CH$EXACT_MASS: 306.9966975
CH$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$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 21.8-32.6 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 12.809 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 308.0043
MS$FOCUSED_ION: PRECURSOR_M/Z 308.004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-0bt9-0019000000-c29ecc4ac2fc9d49b044
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.0366 C5H9ClF+ 1 123.0371 -4.34
  150.0105 C8H5ClN+ 3 150.0105 0.13
  162.0103 C9H5ClN+ 3 162.0105 -0.99
  196.9796 C9H5Cl2N+ 3 196.9794 1.12
  197.9827 C8[13]CH5Cl2N+ 1 197.9833 -2.78
  198.9766 C9H5Cl[37]ClN+ 1 198.977 -1.68
  213.9823 C9H6Cl2NO+ 2 213.9821 0.9
  215.9792 C9H6Cl[37]ClNO+ 1 215.9797 -2.47
  228.9695 C15ClN+ 2 228.9714 -8.06
  230.9659 C9H4Cl2FNO+ 3 230.9648 4.72
  237.0578 C15H8FNO+ 1 237.0584 -2.9
  244.0325 C14H8ClFN+ 1 244.0324 0.56
  245.0397 C14H9ClFN+ 1 245.0402 -1.89
  247.037 C14H9[37]ClFN+ 1 247.0378 -3.18
  272.0276 C15H8ClFNO+ 1 272.0273 1.19
  273.0314 C14[13]CH8ClFNO+ 1 273.0312 0.72
  274.0245 C15H8[37]ClFNO+ 1 274.0249 -1.47
  280.0098 C14H9Cl2FN+ 1 280.0091 2.74
  282.0054 C14H9Cl[37]ClFN+ 1 282.0067 -4.55
  287.9975 C15H8Cl2NO+ 1 287.9977 -0.99
  308.0048 C15H9Cl2FNO+ 1 308.004 2.56
  309.008 C14[13]CH9Cl2FNO+ 1 309.0079 0.29
  310.0017 C15H9Cl[37]ClFNO+ 1 310.0016 0.51
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  123.0366 5912 5
  150.0105 12272 10
  162.0103 11104 9
  196.9796 128388 109
  197.9827 10164 8
  198.9766 62700 53
  213.9823 63508 54
  215.9792 30988 26
  228.9695 36436 31
  230.9659 22716 19
  237.0578 9408 8
  244.0325 18288 15
  245.0397 36520 31
  247.037 8560 7
  272.0276 131028 111
  273.0314 22648 19
  274.0245 31672 26
  280.0098 15560 13
  282.0054 9052 7
  287.9975 7812 6
  308.0048 1172756 999
  309.008 247824 211
  310.0017 859884 732
//