MassBank Record: UF405501



 Quinoxyfen; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF405501
RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 55; 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
PUBLICATION: 
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$LINK: CHEMSPIDER 2635909
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (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: splash10-0fnz000000-b9984589d688cf0e2247 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 95.0291 C6H4F+ 1 95.0292 -0.17 113.0397 C6H6FO+ 2 113.0397 -0.05 123.0354 C6H4FN2+ 1 123.0353 0.48 150.0106 C8H5ClN+ 2 150.0105 0.87 162.0107 C9H5ClN+ 2 162.0105 1.27 166.0056 C8H5ClNO+ 1 166.0054 1 168.021 C8H7ClNO+ 1 168.0211 -0.34 178.0057 C9H5ClNO+ 1 178.0054 1.45 178.0168 C8H5ClN3+ 3 178.0167 0.84 183.9717 C8H4Cl2N+ 2 183.9715 0.72 184.9795 C8H5Cl2N+ 2 184.9794 0.78 195.9719 C9H4Cl2N+ 3 195.9715 1.83 196.9795 C9H5Cl2N+ 2 196.9794 0.49 209.0638 C14H8FN+ 1 209.0635 1.32 210.0715 C14H9FN+ 1 210.0714 0.5 212.9745 C9H5Cl2NO+ 1 212.9743 1.23 213.9822 C9H6Cl2NO+ 1 213.9821 0.28 217.0221 C13H7ClF+ 1 217.0215 2.63 219.025 C12H7ClFN+ 2 219.0246 2.17 221.987 C11H6Cl2N+ 2 221.9872 -0.65 225.0344 C14H8ClN+ 2 225.034 1.79 228.9694 C9H5Cl2NO2+ 1 228.9692 0.86 237.0587 C15H8FNO+ 1 237.0584 1.23 238.0668 C15H9FNO+ 1 238.0663 2.37 244.0326 C14H8ClFN+ 1 244.0324 0.81 245.0404 C14H9ClFN+ 1 245.0402 0.61 253.0294 C15H8ClNO+ 1 253.0289 1.88 254.037 C15H9ClNO+ 1 254.0367 1.2 256.0317 C15H8ClFN+ 1 256.0324 -2.52 260.0029 C14H8Cl2N+ 2 260.0028 0.19 272.0274 C15H8ClFNO+ 1 272.0273 0.38 273.0361 C15H9ClFNO+ 1 273.0351 3.45 280.0092 C14H9Cl2FN+ 1 280.0091 0.65 287.9982 C15H8Cl2NO+ 1 287.9977 1.44 308.0042 C15H9Cl2FNO+ 1 308.004 0.78 309.0078 C13H9Cl2N3O2+ 1 309.0066 3.81 PK$NUM_PEAK: 36 PK$PEAK: m/z int. rel.int. 95.0291 10334.4 1 113.0397 7040.4 1 123.0354 120523.6 21 150.0106 144098.6 26 162.0107 21228.9 3 166.0056 7414.3 1 168.021 29168.1 5 178.0057 24071.3 4 178.0168 53719.9 9 183.9717 30461.3 5 184.9795 16929.3 3 195.9719 17318.1 3 196.9795 1976322.4 356 209.0638 30424.5 5 210.0715 18281.2 3 212.9745 45712.8 8 213.9822 868913.1 156 217.0221 21663.9 3 219.025 15345.9 2 221.987 6291.3 1 225.0344 32767.9 5 228.9694 165637.7 29 237.0587 80601.1 14 238.0668 22423.1 4 244.0326 247617.8 44 245.0404 386182.3 69 253.0294 35364.2 6 254.037 33483.5 6 256.0317 9910.7 1 260.0029 28090.8 5 272.0274 1351035.1 243 273.0361 38410.9 6 280.0092 201319.1 36 287.9982 112734 20 308.0042 5533766.5 999 309.0078 51761.5 9 //