MassBank Record: EQ303202



 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: EQ303202
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$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$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 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$SPLASH: splash10-0fk9-0097000000-435191fe46a075001c02 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 67.0179 C4H3O+ 1 67.0178 1.03 68.9972 C3HO2+ 1 68.9971 1.8 76.0183 C5H2N+ 1 76.0182 1.11 78.034 C5H4N+ 1 78.0338 1.98 80.0133 C4H2NO+ 1 80.0131 3.12 104.0132 C6H2NO+ 1 104.0131 0.86 122.0236 C6H4NO2+ 1 122.0237 -0.45 164.9909 C6H4ClF2O+ 2 164.9913 -2.58 178.9871 C7H3ClF3+ 1 178.987 0.57 203.0135 C11H6ClNO+ 4 203.0132 1.36 206.9933 C6H6ClNO5+ 2 206.9929 1.88 209.0447 C11H6F3N+ 1 209.0447 0.17 217.0026 C10H5ClF3+ 1 217.0026 -0.23 220.9815 C8H4ClF2O3+ 2 220.9812 1.38 222.9769 C8H3ClF3O2+ 1 222.9768 0.46 224.0075 C11H5ClF2N+ 4 224.0073 0.85 229.9998 C12H5ClNO2+ 1 230.0003 -2.4 237.0401 C12H6F3NO+ 1 237.0396 2.15 252.0027 C12H3F3O3+ 3 252.0029 -0.6 264.0269 C13H5F3NO2+ 1 264.0267 0.72 272.0085 C12H6ClF3NO+ 1 272.0085 0.25 272.9926 C12H5ClF3O2+ 1 272.9925 0.56 279.9974 C13H5ClF2NO2+ 3 279.9971 0.79 300.0035 C13H6ClF3NO2+ 1 300.0034 0.38 343.9934 C14H6ClF3NO4+ 1 343.9932 0.53 PK$NUM_PEAK: 25 PK$PEAK: m/z int. rel.int. 67.0179 830.5 3 68.9972 1160.9 5 76.0183 1135 5 78.034 4910.9 22 80.0133 806.3 3 104.0132 9068.6 42 122.0236 895.1 4 164.9909 725 3 178.9871 16082.6 75 203.0135 1424.3 6 206.9933 11598.9 54 209.0447 1370 6 217.0026 3867.6 18 220.9815 14319.6 66 222.9769 214179.1 999 224.0075 1599.1 7 229.9998 1309 6 237.0401 6177.7 28 252.0027 5376.7 25 264.0269 939.1 4 272.0085 5351 24 272.9926 1422.4 6 279.9974 18593.6 86 300.0035 164872.1 769 343.9934 88525.4 412 //