MassBank Record: UF405502



 Quinoxyfen; LC-ESI-ITFT; MS2; CE: 80; R=15000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF405502
RECORD_TITLE: Quinoxyfen; LC-ESI-ITFT; MS2; CE: 80; 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$LINK: CHEMSPIDER 2635909
AC$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 80 (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: splash10-03dj-0960000000-0795d48108755b4ea4ef PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 95.0291 C6H4F+ 1 95.0292 -0.41 113.0397 C6H6FO+ 2 113.0397 -0.59 123.0353 C6H4FN2+ 1 123.0353 -0.2 150.0105 C8H5ClN+ 2 150.0105 0.16 162.0106 C9H5ClN+ 2 162.0105 0.33 166.0053 C8H5ClNO+ 1 166.0054 -0.66 168.0213 C8H7ClNO+ 1 168.0211 1.2 178.0057 C9H5ClNO+ 1 178.0054 1.62 178.0167 C8H5ClN3+ 3 178.0167 0.41 183.9716 C8H4Cl2N+ 2 183.9715 0.14 184.9794 C8H5Cl2N+ 2 184.9794 0.2 188.025 C14H4O+ 1 188.0257 -3.42 195.9718 C9H4Cl2N+ 3 195.9715 1.52 196.9794 C9H5Cl2N+ 2 196.9794 0.18 209.0637 C14H8FN+ 1 209.0635 0.59 210.0715 C14H9FN+ 1 210.0714 0.5 212.9744 C9H5Cl2NO+ 1 212.9743 0.51 213.9821 C9H6Cl2NO+ 1 213.9821 0.06 217.0214 C13H7ClF+ 1 217.0215 -0.39 221.9883 C11H6Cl2N+ 2 221.9872 4.98 225.034 C14H8ClN+ 1 225.034 -0.04 228.9692 C9H5Cl2NO2+ 1 228.9692 0.13 237.0586 C15H8FNO+ 1 237.0584 0.59 238.0665 C15H9FNO+ 1 238.0663 1.15 244.0325 C14H8ClFN+ 1 244.0324 0.49 245.0404 C14H9ClFN+ 1 245.0402 0.8 253.0292 C15H8ClNO+ 1 253.0289 1.15 254.0367 C15H9ClNO+ 1 254.0367 0 256.0323 C15H8ClFN+ 1 256.0324 -0.14 260.0036 C14H8Cl2N+ 2 260.0028 3.01 272.0274 C15H8ClFNO+ 1 272.0273 0.38 280.0091 C14H9Cl2FN+ 1 280.0091 0.22 287.9977 C15H8Cl2NO+ 1 287.9977 -0.04 308.0041 C15H9Cl2FNO+ 1 308.004 0.28 PK$NUM_PEAK: 34 PK$PEAK: m/z int. rel.int. 95.0291 160452 42 113.0397 67510.3 17 123.0353 1045744.3 276 150.0105 486478.6 128 162.0106 2082149.6 550 166.0053 18591.8 4 168.0213 87192.7 23 178.0057 29604.3 7 178.0167 131287.9 34 183.9716 65250.8 17 184.9794 403839.6 106 188.025 12233 3 195.9718 38532.6 10 196.9794 3777083.2 999 209.0637 214769.3 56 210.0715 149037.8 39 212.9744 42916.2 11 213.9821 2805858 742 217.0214 58623.2 15 221.9883 17809.7 4 225.034 135904 35 228.9692 299994 79 237.0586 436599.3 115 238.0665 55046.8 14 244.0325 253491.7 67 245.0404 384360.2 101 253.0292 67934.9 17 254.0367 35189.9 9 256.0323 18762.6 4 260.0036 18752.1 4 272.0274 626599.3 165 280.0091 34631.5 9 287.9977 29420.9 7 308.0041 185934.9 49 //