MassBank Record: EQ303252



 Acifluorfen; LC-ESI-QFT; MS2; CE: 30; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ303252
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (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 315.9994 MS$FOCUSED_ION: PRECURSOR_M/Z 359.9892 MS$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$SPLASH: splash10-0006-0920000000-45419e5ed3c77076fe28 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.9986 C3NO- 1 65.9985 0.95 69.0347 C4H5O- 1 69.0346 1.04 92.9982 C5HO2- 1 92.9982 -0.03 94.006 C5H2O2- 1 94.006 -0.4 95.0139 C5H3O2- 2 95.0139 0.6 97.0295 C5H5O2- 1 97.0295 -0.13 107.0139 C6H3O2- 2 107.0139 0.91 111.0089 C5H3O3- 2 111.0088 1.01 122.001 C6H2O3- 2 122.0009 0.55 123.0089 C6H3O3- 2 123.0088 0.75 125.0244 C6H5O3- 1 125.0244 -0.22 137.0118 C6H3NO3- 1 137.0118 -0.16 139.0037 C6H3O4- 2 139.0037 -0.16 174.977 C7H2ClF2O- 1 174.9768 1.13 194.983 C7H3ClF3O- 1 194.983 0.2 198.0297 C10H5F3O- 1 198.0298 -0.44 206.0188 C8H5F3O3- 3 206.0196 -3.82 209.0218 C11H4F3O- 2 209.022 -0.73 210.0172 C10H3F3NO- 1 210.0172 0.13 210.0297 C11H5F3O- 1 210.0298 -0.32 213.0169 C10H4F3O2- 2 213.0169 -0.13 222.0298 C12H5F3O- 1 222.0298 -0.13 225.0168 C11H4F3O2- 3 225.0169 -0.34 226.0248 C11H5F3O2- 1 226.0247 0.25 238.0245 C12H5F3O2- 1 238.0247 -0.81 240.0404 C12H6N3O3- 1 240.0415 -4.39 242.983 C11H3ClF3O- 2 242.983 -0.17 244.9984 C11H5ClF3O- 2 244.9987 -0.86 247.0041 C12H6ClNO3- 2 247.0042 -0.28 250.0246 C13H5F3O2- 1 250.0247 -0.57 258.0065 C12H6ClF3O- 1 258.0065 0.25 263.0202 C13H4F3NO2- 1 263.02 0.91 265.9953 C13H5ClF2O2- 2 265.9952 0.37 269.9938 C12H4ClF3NO- 1 269.9939 -0.52 270.978 C12H3ClF3O2- 1 270.9779 0.31 272.994 C12H5ClF3O2- 1 272.9936 1.45 280.0224 C13H5F3NO3- 1 280.0227 -1.15 284.9933 C13H5ClF3O2- 1 284.9936 -0.79 286.0015 C13H6ClF3O2- 1 286.0014 0.31 297.9892 C13H4ClF3NO2- 1 297.9888 1.29 298.9966 C13H5ClF3NO2- 1 298.9966 0 301.9966 C13H6ClF3O3- 1 301.9963 0.81 314.9912 C13H5ClF3NO3- 1 314.9916 -1.22 315.9993 C13H6ClF3NO3- 1 315.9994 -0.22 PK$NUM_PEAK: 44 PK$PEAK: m/z int. rel.int. 65.9986 50944.4 4 69.0347 48137.4 4 92.9982 31538.4 2 94.006 15125.3 1 95.0139 213016.6 19 97.0295 34376.4 3 107.0139 67358.6 6 111.0089 53467.4 4 122.001 369732.9 33 123.0089 163245.8 14 125.0244 119425.9 10 137.0118 1975129 176 139.0037 34689.2 3 174.977 72512.8 6 194.983 11155286.1 999 198.0297 1123848.6 100 206.0188 11321.3 1 209.0218 118905.1 10 210.0172 79096.1 7 210.0297 37871.8 3 213.0169 15291.5 1 222.0298 1165688 104 225.0168 82249.7 7 226.0248 116246.7 10 238.0245 90901.7 8 240.0404 307238.5 27 242.983 19621.8 1 244.9984 13040.1 1 247.0041 43737.8 3 250.0246 67072.9 6 258.0065 89675 8 263.0202 65609 5 265.9953 17394.6 1 269.9938 45018.4 4 270.978 41463.9 3 272.994 17133.7 1 280.0224 33092.9 2 284.9933 117648.9 10 286.0015 818333.5 73 297.9892 15293.5 1 298.9966 35427.5 3 301.9966 16877.1 1 314.9912 12417.7 1 315.9993 1559159.8 139 //