MassBank Record: EQ303253



 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: EQ303253
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 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$SPLASH: splash10-0006-0910000000-e79c927ca121a2728105 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.9986 C3NO- 1 65.9985 0.5 69.0346 C4H5O- 1 69.0346 -0.12 95.0139 C5H3O2- 1 95.0139 -0.03 97.0295 C5H5O2- 1 97.0295 0.28 107.0139 C6H3O2- 2 107.0139 -0.03 123.0089 C6H3O3- 2 123.0088 1.08 125.0244 C6H5O3- 1 125.0244 0.02 137.0118 C6H3NO3- 1 137.0118 -0.08 138.0197 C6H4NO3- 1 138.0197 0.6 159.0063 C7H2F3O- 2 159.0063 -0.14 174.9766 C7H2ClF2O- 1 174.9768 -0.87 182.0172 C12H3FO- 2 182.0173 -0.94 194.9831 C7H3ClF3O- 1 194.983 0.46 198.0297 C10H5F3O- 1 198.0298 -0.34 202.0236 C12H4F2O- 1 202.0236 0.1 209.022 C11H4F3O- 1 209.022 0.22 222.0298 C12H5F3O- 1 222.0298 0.01 226.0249 C11H5F3O2- 1 226.0247 0.65 238.0248 C12H5F3O2- 1 238.0247 0.33 240.0403 C12H6N3O3- 1 240.0415 -4.77 258.0067 C12H6ClF3O- 1 258.0065 0.87 284.9943 C13H5ClF3O2- 1 284.9936 2.61 286.0016 C13H6ClF3O2- 1 286.0014 0.56 PK$NUM_PEAK: 23 PK$PEAK: m/z int. rel.int. 65.9986 41596 3 69.0346 227560.3 19 95.0139 16291 1 97.0295 137978.1 11 107.0139 128602.2 10 123.0089 51976.8 4 125.0244 251485.3 21 137.0118 967823.6 82 138.0197 17176.5 1 159.0063 48500.5 4 174.9766 292031.7 24 182.0172 16612.5 1 194.9831 11775655.2 999 198.0297 482982.1 40 202.0236 61729.4 5 209.022 43690.7 3 222.0298 2127759.1 180 226.0249 36946.4 3 238.0248 55146.5 4 240.0403 119956.8 10 258.0067 49426.2 4 284.9943 60092.3 5 286.0016 33336.6 2 //