MassBank Record: EQ303205



 Acifluorfen; LC-ESI-QFT; MS2; CE: 75; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ303205
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 75; 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 75 (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$SPLASH: splash10-0059-1910000000-fb24acfb053c8e942e6b PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 51.0231 C4H3+ 1 51.0229 3.2 53.0023 C3HO+ 1 53.0022 2.43 57.0137 C3H2F+ 1 57.0135 2.72 65.026 C4H3N+ 1 65.026 -0.16 65.0386 C5H5+ 1 65.0386 0.05 67.0178 C4H3O+ 1 67.0178 -1.06 68.9945 CF3+ 1 68.9947 -2.62 68.9971 C3HO2+ 1 68.9971 0.21 75.0228 C6H3+ 1 75.0229 -1.42 76.0182 C5H2N+ 1 76.0182 -0.34 77.0259 C5H3N+ 1 77.026 -1.18 78.0338 C5H4N+ 1 78.0338 -0.2 80.013 C4H2NO+ 1 80.0131 -1.25 93.0208 C5H3NO+ 1 93.0209 -0.81 98.0363 C5H6O2+ 1 98.0362 0.6 98.984 CH4ClO3+ 1 98.9843 -3.01 104.0132 C6H2NO+ 1 104.0131 0.96 116.99 C5H3ClF+ 1 116.9902 -1.82 120.0183 C5H3F3+ 1 120.0181 1.12 120.9807 C2FNO4+ 1 120.9806 0.93 122.0237 C6H4NO2+ 1 122.0237 0.7 132.0182 C6H3F3+ 1 132.0181 0.63 140.0494 C10H6N+ 1 140.0495 -0.4 142.9894 C6H4ClO2+ 1 142.9894 -0.02 144.0182 C7H3F3+ 1 144.0181 0.58 146.9806 C6H2ClF2+ 1 146.9808 -0.89 158.0398 C10H5FN+ 1 158.0401 -1.48 158.9807 C7H2ClF2+ 1 158.9808 -0.13 159.0162 C5H5NO5+ 1 159.0162 -0.4 160.0129 C7H3F3O+ 2 160.0131 -1.19 161.0209 C7H4F3O+ 2 161.0209 0.46 162.9957 C6H5ClFO2+ 1 162.9957 0.54 164.9913 C6H4ClF2O+ 1 164.9913 0.03 166.987 C6H3ClF3+ 1 166.987 0.19 169.0326 C11H4FN+ 2 169.0322 2.08 174.9755 C7H2ClF2O+ 1 174.9757 -0.72 174.987 C6F3NO2+ 1 174.9876 -3.22 176.0081 C7H3F3O2+ 3 176.008 0.54 178.987 C7H3ClF3+ 1 178.987 0.23 182.034 C10H5F3+ 1 182.0338 1.23 189.0385 C11H5F2N+ 1 189.0385 0.49 194.9819 C7H3ClF3O+ 1 194.9819 0.08 207.0418 C12H6F3+ 1 207.0416 1.01 209.045 C11H6F3N+ 1 209.0447 1.27 210.0285 C11H5F3O+ 3 210.0287 -0.77 217.003 C10H5ClF3+ 1 217.0026 1.48 220.9816 C8H4ClF2O3+ 2 220.9812 1.88 222.9769 C8H3ClF3O2+ 1 222.9768 0.32 224.9914 C11H4ClF2O+ 2 224.9913 0.47 237.0397 C12H6F3NO+ 1 237.0396 0.3 252.0022 C12H5ClF2NO+ 3 252.0022 0.06 PK$NUM_PEAK: 51 PK$PEAK: m/z int. rel.int. 51.0231 764.4 8 53.0023 3508.9 37 57.0137 960.4 10 65.026 696.9 7 65.0386 3205.1 34 67.0178 1306.8 14 68.9945 1383.8 14 68.9971 1810.9 19 75.0228 1097.9 11 76.0182 11295.6 121 77.0259 1763.9 19 78.0338 5644.8 60 80.013 1487.8 16 93.0208 2978.4 32 98.0363 899.1 9 98.984 1035.6 11 104.0132 9162.6 98 116.99 990.6 10 120.0183 872 9 120.9807 1119 12 122.0237 912.7 9 132.0182 71480.9 770 140.0494 9329.1 100 142.9894 4425.3 47 144.0182 2880 31 146.9806 7344.2 79 158.0398 1409.6 15 158.9807 2744.2 29 159.0162 3594 38 160.0129 711.4 7 161.0209 1365.5 14 162.9957 1701 18 164.9913 11964.5 128 166.987 33570.6 361 169.0326 755.4 8 174.9755 3778.1 40 174.987 20886.3 225 176.0081 10665.9 114 178.987 92688.9 999 182.034 6510.5 70 189.0385 8650.5 93 194.9819 10222.7 110 207.0418 8270.2 89 209.045 1133.5 12 210.0285 1638.8 17 217.003 5053.4 54 220.9816 5050.3 54 222.9769 35140.1 378 224.9914 830.4 8 237.0397 1756.3 18 252.0022 1196.4 12 //