MassBank Record: EQ303204



 Acifluorfen; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ303204
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 60; 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 60 (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$SPLASH: splash10-00fr-1960000000-72299fc4ced8b0568174 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.023 C4H3+ 1 51.0229 2.42 52.0184 C3H2N+ 1 52.0182 3.55 53.0023 C3HO+ 1 53.0022 1.3 65.026 C4H3N+ 1 65.026 -0.62 67.0179 C4H3O+ 1 67.0178 0.88 67.0417 C4H5N+ 1 67.0417 0.59 68.9971 C3HO2+ 1 68.9971 -0.52 76.0182 C5H2N+ 1 76.0182 -0.2 77.0261 C5H3N+ 1 77.026 1.68 78.0339 C5H4N+ 1 78.0338 0.7 93.0209 C5H3NO+ 1 93.0209 -0.06 98.9842 CH4ClO3+ 1 98.9843 -1.19 104.0132 C6H2NO+ 1 104.0131 1.06 120.9808 C2FNO4+ 1 120.9806 1.68 122.0236 C6H4NO2+ 1 122.0237 -0.78 130.0225 C6H4F2O+ 2 130.0225 0.6 132.0182 C6H3F3+ 1 132.0181 0.63 140.0495 C10H6N+ 1 140.0495 0.03 142.9897 C6H4ClO2+ 1 142.9894 1.65 144.0178 C7H3F3+ 1 144.0181 -2.4 146.9808 C6H2ClF2+ 1 146.9808 0.34 158.0401 C10H5FN+ 1 158.0401 0.23 160.0128 C7H3F3O+ 2 160.0131 -1.32 162.9958 C6H5ClFO2+ 1 162.9957 0.66 164.9914 C6H4ClF2O+ 1 164.9913 0.39 166.9871 C6H3ClF3+ 1 166.987 0.37 174.9755 C7H2ClF2O+ 1 174.9757 -1.06 174.987 C6F3NO2+ 1 174.9876 -3.45 175.0182 C10H6ClN+ 3 175.0183 -0.68 176.0078 C7H3F3O2+ 3 176.008 -0.94 178.987 C7H3ClF3+ 1 178.987 0.17 182.0337 C10H5F3+ 1 182.0338 -0.69 189.0384 C11H5F2N+ 1 189.0385 -0.35 194.982 C7H3ClF3O+ 1 194.9819 0.44 203.0133 C11H6ClNO+ 3 203.0132 0.38 207.0416 C12H6F3+ 1 207.0416 0.04 208.0374 C11H5F3N+ 2 208.0369 2.4 209.0444 C11H6F3N+ 1 209.0447 -1.27 210.0286 C11H5F3O+ 2 210.0287 -0.29 217.0029 C10H5ClF3+ 1 217.0026 1.34 220.9812 C8H4ClF2O3+ 2 220.9812 0.34 222.9769 C8H3ClF3O2+ 1 222.9768 0.5 224.0074 C11H5ClF2N+ 4 224.0073 0.31 231.9963 C12H4ClFNO+ 3 231.996 1.31 237.04 C12H6F3NO+ 1 237.0396 1.73 252.0028 C12H3F3O3+ 3 252.0029 -0.32 272.9928 C12H5ClF3O2+ 1 272.9925 1.36 279.9971 C13H5ClF2NO2+ 3 279.9971 -0.1 300.0036 C13H6ClF3NO2+ 1 300.0034 0.88 PK$NUM_PEAK: 49 PK$PEAK: m/z int. rel.int. 51.023 1333.3 9 52.0184 735.7 5 53.0023 877.9 6 65.026 860.1 6 67.0179 1643.2 12 67.0417 1055.1 7 68.9971 1400.3 10 76.0182 8905.8 65 77.0261 938.8 6 78.0339 14039.6 103 93.0209 5626.6 41 98.9842 1045.9 7 104.0132 14881.2 109 120.9808 1033.3 7 122.0236 2929 21 130.0225 965.1 7 132.0182 30898.4 227 140.0495 5358.5 39 142.9897 6408.7 47 144.0178 1072.7 7 146.9808 1384.3 10 158.0401 735 5 160.0128 722.2 5 162.9958 2359.6 17 164.9914 14807.8 108 166.9871 33287.5 244 174.9755 2549.5 18 174.987 10282.4 75 175.0182 854.7 6 176.0078 3760.2 27 178.987 104026.4 765 182.0337 3643.5 26 189.0384 5963.9 43 194.982 9332.5 68 203.0133 3394.9 24 207.0416 3539.5 26 208.0374 2792.3 20 209.0444 1440.3 10 210.0286 1102.6 8 217.0029 6669.4 49 220.9812 15211.1 111 222.9769 135800.5 999 224.0074 1022 7 231.9963 1674.4 12 237.04 9029.9 66 252.0028 6939.6 51 272.9928 3475.5 25 279.9971 2961 21 300.0036 3155.3 23 //