MassBank Record: EQ303256



 Acifluorfen; LC-ESI-QFT; MS2; CE: 90; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: EQ303256
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 90; 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 90 (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$SPLASH: splash10-0006-1900000000-0ac96d69a66a1c6b06ea PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 65.9984 C3NO- 1 65.9985 -2.53 69.0346 C4H5O- 1 69.0346 -0.27 79.0191 C5H3O- 2 79.0189 1.92 95.0139 C5H3O2- 1 95.0139 -0.03 97.0295 C5H5O2- 1 97.0295 0.18 107.0138 C6H3O2- 1 107.0139 -0.77 110.0161 C9H2- 1 110.0162 -0.44 125.0244 C6H5O3- 1 125.0244 -0.22 134.0163 C11H2- 1 134.0162 0.46 137.0116 C6H3NO3- 1 137.0118 -1.76 139 C7HF2O- 2 139.0001 -0.68 154.0224 C11H3F- 1 154.0224 0.02 154.9707 C7HClFO- 1 154.9705 0.68 159.0064 C7H2F3O- 2 159.0063 0.42 172.9812 C7H3ClFO2- 1 172.9811 0.24 174.0285 C11H4F2- 1 174.0287 -0.89 174.9767 C7H2ClF2O- 1 174.9768 -0.64 194.9829 C7H3ClF3O- 1 194.983 -0.31 202.0235 C12H4F2O- 1 202.0236 -0.54 222.03 C12H5F3O- 1 222.0298 1 PK$NUM_PEAK: 21 PK$PEAK: m/z int. rel.int. 65.9984 8761.1 3 69.0346 342657.2 124 79.0191 10940 3 95.0139 18824.2 6 97.0295 255384.8 92 107.0138 11070.4 4 110.0161 60288.3 21 125.0244 35783.1 13 134.0163 226496.5 82 137.0116 12774.6 4 139 35842.8 13 154.0224 158639.3 57 154.9707 169188.1 61 159.0064 311309.1 113 172.9812 47521.1 17 174.0285 19250.4 7 174.9767 1199491.5 436 182.0176 110954.5369 40 194.9829 2746022.4 999 202.0235 44838.4 16 222.03 64847.9 23 //