ACCESSION: MSBNK-Eawag-EQ303203
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 45; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, 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$LINK: CHEMSPIDER 40113
CH$LINK: COMPTOX DTXSID0020022

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 379.0305
MS$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$SPLASH: splash10-00di-0490000000-29ca940ce1fb7466f30e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 3.79
  65.026 C4H3N+ 1 65.026 -0.32
  67.0179 C4H3O+ 1 67.0178 0.43
  67.0417 C4H5N+ 1 67.0417 0.14
  68.9971 C3HO2+ 1 68.9971 0.06
  76.0182 C5H2N+ 1 76.0182 0.59
  77.026 C5H3N+ 1 77.026 0.38
  78.0338 C5H4N+ 1 78.0338 0.19
  80.0131 C4H2NO+ 1 80.0131 0
  93.0208 C5H3NO+ 1 93.0209 -0.7
  98.9841 CH4ClO3+ 1 98.9843 -2.61
  104.0132 C6H2NO+ 1 104.0131 0.67
  122.0234 C6H4NO2+ 1 122.0237 -1.68
  132.0184 C6H3F3+ 1 132.0181 1.77
  140.0494 C10H6N+ 1 140.0495 -0.68
  142.9897 C6H4ClO2+ 1 142.9894 2.14
  162.9959 C6H5ClFO2+ 1 162.9957 1.77
  164.9915 C6H4ClF2O+ 1 164.9913 0.82
  166.987 C6H3ClF3+ 1 166.987 0.25
  174.9754 C7H2ClF2O+ 1 174.9757 -1.4
  174.9868 C6F3NO2+ 1 174.9876 -4.54
  175.0182 C10H6ClN+ 3 175.0183 -0.79
  178.987 C7H3ClF3+ 1 178.987 0.17
  182.0345 C10H5F3+ 1 182.0338 3.92
  189.0384 C11H5F2N+ 1 189.0385 -0.3
  194.9819 C7H3ClF3O+ 1 194.9819 0.03
  203.0135 C11H6ClNO+ 4 203.0132 1.46
  206.9932 C6H6ClNO5+ 2 206.9929 1.59
  208.0371 C11H5F3N+ 2 208.0369 0.96
  209.0449 C11H6F3N+ 1 209.0447 0.93
  210.0285 C11H5F3O+ 3 210.0287 -1.15
  217.0026 C10H5ClF3+ 1 217.0026 -0.09
  220.9813 C8H4ClF2O3+ 2 220.9812 0.88
  222.9769 C8H3ClF3O2+ 1 222.9768 0.5
  224.0072 C11H5ClF2N+ 3 224.0073 -0.36
  229.9999 C12H5ClNO2+ 2 230.0003 -1.79
  231.9961 C12H4ClFNO+ 3 231.996 0.49
  237.0397 C12H6F3NO+ 1 237.0396 0.25
  252.0024 C12H5ClF2NO+ 3 252.0022 0.54
  264.0274 C13H5F3NO2+ 1 264.0267 2.69
  272.008 C12H6ClF3NO+ 1 272.0085 -1.59
  272.9931 C12H5ClF3O2+ 1 272.9925 2.17
  279.9973 C13H5ClF2NO2+ 3 279.9971 0.58
  300.0033 C13H6ClF3NO2+ 1 300.0034 -0.09
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  51.0231 730.8 3
  65.026 977.8 4
  67.0179 1291.4 5
  67.0417 624.1 2
  68.9971 3792.6 16
  76.0182 4887.7 20
  77.026 1513.5 6
  78.0338 11834.9 50
  80.0131 1053.8 4
  93.0208 4242.1 18
  98.9841 1550.7 6
  104.0132 16093.1 69
  122.0234 2969.4 12
  132.0184 9806 42
  140.0494 3131.4 13
  142.9897 4844.4 20
  162.9959 852.9 3
  164.9915 12750.3 54
  166.987 18219.7 78
  174.9754 1356.6 5
  174.9868 4641.1 19
  175.0182 1149.2 4
  178.987 76011.3 326
  182.0345 988.8 4
  189.0384 6455.6 27
  194.9819 5994.2 25
  203.0135 5316.2 22
  206.9932 5593.8 24
  208.0371 3102.2 13
  209.0449 3542.1 15
  210.0285 777.2 3
  217.0026 7794 33
  220.9813 18419.3 79
  222.9769 232763.8 999
  224.0072 1655 7
  229.9999 1152.7 4
  231.9961 951.3 4
  237.0397 10351.4 44
  252.0024 10184.1 43
  264.0274 842 3
  272.008 3414.7 14
  272.9931 3926.6 16
  279.9973 7493.9 32
  300.0033 21630.9 92
//