ACCESSION: MSBNK-UFZ-UF405503
RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 35; R=15000; [M+H]+
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4055

CH$NAME: Quinoxyfen
CH$NAME: 5,7-Dichloro-4-(4-fluorophenoxy)quinoline
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₈Cl₂FNO
CH$EXACT_MASS: 306.9967
CH$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 CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 27.738 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 308.0038
MS$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 2.2.1

PK$SPLASH: splash10-0ab9-0197000000-68743c5f42d5faaee248
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  150.0105 C8H5ClN+ 2 150.0105 0.06
  162.0108 C9H5ClN+ 2 162.0105 1.93
  183.9718 C8H4Cl2N+ 3 183.9715 1.55
  188.0263 C14H4O+ 2 188.0257 3.48
  196.9794 C9H5Cl2N+ 2 196.9794 0.33
  209.0638 C14H8FN+ 1 209.0635 1.1
  210.0715 C14H9FN+ 1 210.0714 0.64
  213.9821 C9H6Cl2NO+ 1 213.9821 0.13
  217.0221 C13H7ClF+ 1 217.0215 2.98
  219.0249 C12H7ClFN+ 2 219.0246 1.61
  225.0334 C14H8ClN+ 1 225.034 -2.55
  237.0586 C15H8FNO+ 1 237.0584 0.84
  238.0667 C15H9FNO+ 1 238.0663 1.92
  244.0325 C14H8ClFN+ 1 244.0324 0.43
  245.0404 C14H9ClFN+ 1 245.0402 0.61
  253.0296 C15H8ClNO+ 1 253.0289 2.72
  254.0369 C15H9ClNO+ 1 254.0367 0.72
  256.032 C15H8ClFN+ 1 256.0324 -1.45
  260.0024 C14H8Cl2N+ 1 260.0028 -1.57
  272.0274 C15H8ClFNO+ 1 272.0273 0.38
  273.0351 C15H9ClFNO+ 1 273.0351 -0.01
  280.0091 C14H9Cl2FN+ 1 280.0091 0.22
  287.9979 C15H8Cl2NO+ 1 287.9977 0.7
  308.0042 C15H9Cl2FNO+ 1 308.004 0.58
  309.0075 C13H9Cl2N3O2+ 1 309.0066 2.92
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
  150.0105 37782.1 5
  162.0108 18700.2 2
  183.9718 15940 2
  188.0263 17558 2
  196.9794 1025530.4 140
  209.0638 17614.3 2
  210.0715 7740.2 1
  213.9821 258787.6 35
  217.0221 15796.8 2
  219.0249 28013.8 3
  225.0334 16942.7 2
  237.0586 90646.4 12
  238.0667 35333.1 4
  244.0325 475438.8 65
  245.0404 615868.4 84
  253.0296 28476.4 3
  254.0369 88690.3 12
  256.032 14577.7 1
  260.0024 25031.1 3
  272.0274 6546644.5 897
  273.0351 61876.6 8
  280.0091 579475.3 79
  287.9979 598834.4 82
  308.0042 7286221 999
  309.0075 169487.2 23
//