ACCESSION: MSBNK-Athens_Univ-AU254703
RECORD_TITLE: Quinoxyfen; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 12.831 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$FOCUSED_ION: BASE_PEAK 308.0038
MS$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$SPLASH: splash10-0bt9-0019000000-4cc89a0b035c91f8f034
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.0092 C11H2O+ 3 150.01 -5.19
  162.0095 C12H2O+ 3 162.01 -3.36
  196.9787 C12H2ClO+ 3 196.9789 -0.97
  197.9815 C11[13]CH2ClO+ 1 197.9828 -6.52
  198.9755 C12H2[37]ClO+ 1 198.9765 -4.71
  213.9815 C9H6Cl2NO+ 2 213.9821 -3
  214.9841 C8[13]CH6Cl2NO+ 1 214.986 -9.04
  215.9786 C9H6Cl[37]ClNO+ 1 215.9797 -5.13
  228.9683 C15ClN+ 2 228.9714 -13.62
  230.9653 C15[37]ClN+ 1 230.969 -15.94
  237.0579 C15H8FNO+ 1 237.0584 -2.19
  244.0315 C14H8ClFN+ 1 244.0324 -3.45
  245.0394 C14H9ClFN+ 1 245.0402 -3.4
  247.0363 C14H9[37]ClFN+ 1 247.0378 -5.93
  272.0271 C15H8ClFNO+ 1 272.0273 -0.7
  273.031 C14[13]CH8ClFNO+ 1 273.0312 -0.78
  274.0241 C15H8[37]ClFNO+ 1 274.0249 -2.87
  280.0085 C14H9Cl2FN+ 1 280.0091 -2.04
  282.0057 C14H9Cl[37]ClFN+ 1 282.0067 -3.33
  287.9971 C15H8Cl2NO+ 1 287.9977 -2.34
  308.0041 C15H9Cl2FNO+ 1 308.004 0.27
  309.0073 C14[13]CH9Cl2FNO+ 1 309.0079 -1.95
  310.0012 C15H9Cl[37]ClFNO+ 1 310.0016 -1.2
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
  150.0092 16584 8
  162.0095 20064 9
  196.9787 218400 108
  197.9815 18944 9
  198.9755 113960 56
  213.9815 103500 51
  214.9841 11180 5
  215.9786 56788 28
  228.9683 49696 24
  230.9653 26856 13
  237.0579 15884 7
  244.0315 35104 17
  245.0394 59004 29
  247.0363 12620 6
  272.0271 281456 140
  273.031 42952 21
  274.0241 54924 27
  280.0085 30720 15
  282.0057 17556 8
  287.9971 13524 6
  308.0041 2004860 999
  309.0073 319912 159
  310.0012 1363240 679
//