MassBank Record: EQ303203



 Acifluorfen; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ303203
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck BDepartment of Environmental Chemistry, Eawag, Stravs MDepartment of Environmental Chemistry, Eawag, Schymanski EDepartment of Environmental Chemistry, Eawag, Singer HDepartment of Environmental Chemistry, Eawag, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3032

CH$NAME: Acifluorfen CH$NAME: 5-[2-chloranyl-4-(trifluoromethyl)phenoxy]-2-nitro-benzoic acid CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C14H7ClF3NO5 CH$EXACT_MASS: 360.99648 CH$SMILES: Clc2cc(ccc2Oc1cc(C(=O)O)c([N+]([O-])=O)cc1)C(F)(F)F CH$IUPAC: InChI=1S/C14H7ClF3NO5/c15-10-5-7(14(16,17)18)1-4-12(10)24-8-2-3-11(19(22)23)9(6-8)13(20)21/h1-6H,(H,20,21) CH$LINK: CAS 50594-66-6 CH$LINK: PUBCHEM CID:44073 CH$LINK: INCHIKEY NUFNQYOELLVIPL-UHFFFAOYSA-N CH$LINK: CHEMSPIDER 40113
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$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 45 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min AC$CHROMATOGRAPHY: RETENTION_TIME 12.3 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 379.0305 MS$FOCUSED_ION: PRECURSOR_M/Z 362.0038 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: DEPROFILE Spline MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-0490000000-29ca940ce1fb7466f30e PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0231 C4H3+ 1 51.0229 3.79 65.026 C4H3N+ 1 65.026 -0.32 67.0179 C4H3O+ 1 67.0178 0.43 67.0417 C4H5N+ 1 67.0417 0.14 68.9971 C3HO2+ 1 68.9971 0.06 76.0182 C5H2N+ 1 76.0182 0.59 77.026 C5H3N+ 1 77.026 0.38 78.0338 C5H4N+ 1 78.0338 0.19 80.0131 C4H2NO+ 1 80.0131 0 93.0208 C5H3NO+ 1 93.0209 -0.7 98.9841 CH4ClO3+ 1 98.9843 -2.61 104.0132 C6H2NO+ 1 104.0131 0.67 122.0234 C6H4NO2+ 1 122.0237 -1.68 132.0184 C6H3F3+ 1 132.0181 1.77 140.0494 C10H6N+ 1 140.0495 -0.68 142.9897 C6H4ClO2+ 1 142.9894 2.14 162.9959 C6H5ClFO2+ 1 162.9957 1.77 164.9915 C6H4ClF2O+ 1 164.9913 0.82 166.987 C6H3ClF3+ 1 166.987 0.25 174.9754 C7H2ClF2O+ 1 174.9757 -1.4 174.9868 C6F3NO2+ 1 174.9876 -4.54 175.0182 C10H6ClN+ 3 175.0183 -0.79 178.987 C7H3ClF3+ 1 178.987 0.17 182.0345 C10H5F3+ 1 182.0338 3.92 189.0384 C11H5F2N+ 1 189.0385 -0.3 194.9819 C7H3ClF3O+ 1 194.9819 0.03 203.0135 C11H6ClNO+ 4 203.0132 1.46 206.9932 C6H6ClNO5+ 2 206.9929 1.59 208.0371 C11H5F3N+ 2 208.0369 0.96 209.0449 C11H6F3N+ 1 209.0447 0.93 210.0285 C11H5F3O+ 3 210.0287 -1.15 217.0026 C10H5ClF3+ 1 217.0026 -0.09 220.9813 C8H4ClF2O3+ 2 220.9812 0.88 222.9769 C8H3ClF3O2+ 1 222.9768 0.5 224.0072 C11H5ClF2N+ 3 224.0073 -0.36 229.9999 C12H5ClNO2+ 2 230.0003 -1.79 231.9961 C12H4ClFNO+ 3 231.996 0.49 237.0397 C12H6F3NO+ 1 237.0396 0.25 252.0024 C12H5ClF2NO+ 3 252.0022 0.54 264.0274 C13H5F3NO2+ 1 264.0267 2.69 272.008 C12H6ClF3NO+ 1 272.0085 -1.59 272.9931 C12H5ClF3O2+ 1 272.9925 2.17 279.9973 C13H5ClF2NO2+ 3 279.9971 0.58 300.0033 C13H6ClF3NO2+ 1 300.0034 -0.09 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 51.0231 730.8 3 65.026 977.8 4 67.0179 1291.4 5 67.0417 624.1 2 68.9971 3792.6 16 76.0182 4887.7 20 77.026 1513.5 6 78.0338 11834.9 50 80.0131 1053.8 4 93.0208 4242.1 18 98.9841 1550.7 6 104.0132 16093.1 69 122.0234 2969.4 12 132.0184 9806 42 140.0494 3131.4 13 142.9897 4844.4 20 162.9959 852.9 3 164.9915 12750.3 54 166.987 18219.7 78 174.9754 1356.6 5 174.9868 4641.1 19 175.0182 1149.2 4 178.987 76011.3 326 182.0345 988.8 4 189.0384 6455.6 27 194.9819 5994.2 25 203.0135 5316.2 22 206.9932 5593.8 24 208.0371 3102.2 13 209.0449 3542.1 15 210.0285 777.2 3 217.0026 7794 33 220.9813 18419.3 79 222.9769 232763.8 999 224.0072 1655 7 229.9999 1152.7 4 231.9961 951.3 4 237.0397 10351.4 44 252.0024 10184.1 43 264.0274 842 3 272.008 3414.7 14 272.9931 3926.6 16 279.9973 7493.9 32 300.0033 21630.9 92 //