MassBank Record: EQ303254



 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: EQ303254
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$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$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 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$SPLASH: splash10-0006-0910000000-5d702697e77d71c956dc PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.9986 C3NO- 1 65.9985 0.65 69.0346 C4H5O- 1 69.0346 -0.12 79.0189 C5H3O- 1 79.0189 -0.23 81.0345 C5H5O- 1 81.0346 -0.6 95.0139 C5H3O2- 2 95.0139 0.18 97.0295 C5H5O2- 1 97.0295 -0.03 107.0139 C6H3O2- 2 107.0139 0.63 123.0086 C6H3O3- 1 123.0088 -1.28 125.0244 C6H5O3- 1 125.0244 -0.22 137.0118 C6H3NO3- 1 137.0118 -0.01 159.0063 C7H2F3O- 2 159.0063 0.04 174.9767 C7H2ClF2O- 1 174.9768 -0.53 182.0175 C12H3FO- 2 182.0173 0.82 194.9831 C7H3ClF3O- 1 194.983 0.41 198.0295 C10H5F3O- 2 198.0298 -1.35 202.0234 C12H4F2O- 1 202.0236 -0.64 222.0298 C12H5F3O- 1 222.0298 -0.08 240.0405 C12H6N3O3- 1 240.0415 -3.89 284.9935 C13H5ClF3O2- 1 284.9936 -0.37 PK$NUM_PEAK: 19 PK$PEAK: m/z int. rel.int. 65.9986 37658.1 3 69.0346 338176.4 31 79.0189 10779.8 1 81.0345 10961.6 1 95.0139 35958.6 3 97.0295 251213.8 23 107.0139 156784.4 14 123.0086 40937.5 3 125.0244 246335.6 22 137.0118 461501.4 43 159.0063 141158.8 13 174.9767 706326.4 65 182.0175 40532.4 3 194.9831 10715701.8 999 198.0295 119453.8 11 202.0234 144808 13 222.0298 1521754.5 141 240.0405 13492.5 1 284.9935 23872.8 2 //