ACCESSION: MSBNK-Eawag-EQ303206
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 379.0305
MS$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$SPLASH: splash10-0059-1900000000-d17eb40e209a756eee16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0231 C4H3+ 1 51.0229 3.2
  52.0183 C3H2N+ 1 52.0182 2.59
  53.0023 C3HO+ 1 53.0022 2.62
  57.0136 C3H2F+ 1 57.0135 1.15
  65.026 C4H3N+ 1 65.026 -0.32
  65.0386 C5H5+ 1 65.0386 0.51
  67.0178 C4H3O+ 1 67.0178 -0.46
  68.9946 CF3+ 1 68.9947 -0.89
  68.997 C3HO2+ 1 68.9971 -0.95
  75.0229 C6H3+ 1 75.0229 0.05
  76.0182 C5H2N+ 1 76.0182 0.45
  77.026 C5H3N+ 1 77.026 -0.53
  78.0337 C5H4N+ 1 78.0338 -0.97
  80.013 C4H2NO+ 1 80.0131 -1
  93.0208 C5H3NO+ 1 93.0209 -0.7
  98.0361 C5H6O2+ 1 98.0362 -1.23
  104.0131 C6H2NO+ 1 104.0131 -0.29
  116.99 C5H3ClF+ 1 116.9902 -1.64
  120.018 C5H3F3+ 1 120.0181 -1.47
  120.9809 C2FNO4+ 1 120.9806 2.42
  122.0235 C6H4NO2+ 1 122.0237 -1.1
  130.0222 C6H4F2O+ 1 130.0225 -1.79
  132.0182 C6H3F3+ 1 132.0181 0.33
  140.0495 C10H6N+ 1 140.0495 0.17
  142.9894 C6H4ClO2+ 1 142.9894 -0.51
  144.0181 C7H3F3+ 1 144.0181 -0.04
  146.9809 C6H2ClF2+ 1 146.9808 0.88
  158.0399 C10H5FN+ 1 158.0401 -0.72
  158.9807 C7H2ClF2+ 1 158.9808 -0.38
  159.0165 C5H5NO5+ 1 159.0162 1.8
  161.0206 C7H4F3O+ 2 161.0209 -1.96
  164.9911 C6H4ClF2O+ 1 164.9913 -1.12
  166.9871 C6H3ClF3+ 1 166.987 0.67
  169.0323 C11H4FN+ 1 169.0322 0.24
  174.9754 C7H2ClF2O+ 2 174.9757 -1.74
  174.987 C6F3NO2+ 1 174.9876 -3.34
  176.008 C7H3F3O2+ 3 176.008 0.48
  178.987 C7H3ClF3+ 1 178.987 0.06
  182.0339 C10H5F3+ 1 182.0338 0.52
  189.0386 C11H5F2N+ 1 189.0385 0.81
  194.9818 C7H3ClF3O+ 1 194.9819 -0.38
  207.0415 C12H6F3+ 1 207.0416 -0.68
  210.0284 C11H5F3O+ 3 210.0287 -1.53
  217.0022 C10H5ClF3+ 1 217.0026 -1.84
  222.9772 C8H3ClF3O2+ 1 222.9768 1.62
  224.9905 C11H4ClF2O+ 2 224.9913 -3.49
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  51.0231 886.3 9
  52.0183 1428.6 15
  53.0023 4223.4 47
  57.0136 1178.5 13
  65.026 2981.8 33
  65.0386 6208.5 69
  67.0178 3111 34
  68.9946 2833.8 31
  68.997 3214.9 35
  75.0229 1735.8 19
  76.0182 15038.3 167
  77.026 1508.4 16
  78.0337 3910.9 43
  80.013 1035.8 11
  93.0208 1477.9 16
  98.0361 1351.8 15
  104.0131 5743.8 64
  116.99 1295.2 14
  120.018 3098.8 34
  120.9809 909.2 10
  122.0235 952.4 10
  130.0222 902.9 10
  132.0182 89437.7 999
  140.0495 10512.1 117
  142.9894 846.2 9
  144.0181 5350 59
  146.9809 11620 129
  158.0399 2845.3 31
  158.9807 2962.1 33
  159.0165 5087.6 56
  161.0206 1639.3 18
  164.9911 4349.6 48
  166.9871 15636.8 174
  169.0323 1213.2 13
  174.9754 3282.6 36
  174.987 20378.5 227
  176.008 22797.8 254
  178.987 52714.8 588
  182.0339 7071.2 78
  189.0386 7130.3 79
  194.9818 4226.1 47
  207.0415 9429.4 105
  210.0284 701.4 7
  217.0022 731.6 8
  222.9772 5325.8 59
  224.9905 738.8 8
//