ACCESSION: MSBNK-UFZ-WANA046513D9F1PH
RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 50%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 % (nominal)
AC$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 13.461 min

MS$FOCUSED_ION: BASE_PEAK 308.0045
MS$FOCUSED_ION: PRECURSOR_M/Z 308.004
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 12103291
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$SPLASH: splash10-0a4i-0129000000-a9a6639ae4d293c626dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  111.024 C6H4FO+ 1 111.0241 -1.04
  150.0104 C8H5ClN+ 2 150.0105 -0.8
  168.0213 C8H7ClNO+ 1 168.0211 1.32
  178.005 C9H5ClNO+ 1 178.0054 -2.56
  195.9721 C9H4Cl2N+ 2 195.9715 2.82
  196.9792 C9H5Cl2N+ 2 196.9794 -0.98
  212.9739 C9H5Cl2NO+ 1 212.9743 -1.55
  213.9819 C9H6Cl2NO+ 1 213.9821 -1.03
  217.0208 C13H7ClF+ 1 217.0215 -3.36
  225.0346 C14H8ClN+ 2 225.034 2.57
  237.0585 C15H8FNO+ 1 237.0584 0.25
  244.032 C14H8ClFN+ 1 244.0324 -1.4
  245.04 C14H9ClFN+ 1 245.0402 -0.83
  253.0284 C15H8ClNO+ 1 253.0289 -1.89
  254.0362 C15H9ClNO+ 1 254.0367 -2.17
  260.0027 C14H8Cl2N+ 2 260.0028 -0.45
  272.027 C15H8ClFNO+ 1 272.0273 -1.22
  280.009 C14H9Cl2FN+ 1 280.0091 -0.38
  287.997 C15H8Cl2NO+ 1 287.9977 -2.66
  308.0035 C15H9Cl2FNO+ 1 308.004 -1.52
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  111.024 1110.3 1
  150.0104 13133.3 14
  168.0213 2545.3 2
  178.005 2168.5 2
  195.9721 1214.6 1
  196.9792 171193.5 185
  212.9739 1298.2 1
  213.9819 58473.8 63
  217.0208 1342.8 1
  225.0346 1120.2 1
  237.0585 3960.8 4
  244.032 19415.3 21
  245.04 30336.5 32
  253.0284 1424.8 1
  254.0362 3119.1 3
  260.0027 1308.9 1
  272.027 125663.8 136
  280.009 20520.6 22
  287.997 8217.5 8
  308.0035 919657.2 999
//