ACCESSION: MSBNK-Eawag-EQ303252
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 30; 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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 315.9994
MS$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$SPLASH: splash10-0006-0920000000-45419e5ed3c77076fe28
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.95
  69.0347 C4H5O- 1 69.0346 1.04
  92.9982 C5HO2- 1 92.9982 -0.03
  94.006 C5H2O2- 1 94.006 -0.4
  95.0139 C5H3O2- 2 95.0139 0.6
  97.0295 C5H5O2- 1 97.0295 -0.13
  107.0139 C6H3O2- 2 107.0139 0.91
  111.0089 C5H3O3- 2 111.0088 1.01
  122.001 C6H2O3- 2 122.0009 0.55
  123.0089 C6H3O3- 2 123.0088 0.75
  125.0244 C6H5O3- 1 125.0244 -0.22
  137.0118 C6H3NO3- 1 137.0118 -0.16
  139.0037 C6H3O4- 2 139.0037 -0.16
  174.977 C7H2ClF2O- 1 174.9768 1.13
  194.983 C7H3ClF3O- 1 194.983 0.2
  198.0297 C10H5F3O- 1 198.0298 -0.44
  206.0188 C8H5F3O3- 3 206.0196 -3.82
  209.0218 C11H4F3O- 2 209.022 -0.73
  210.0172 C10H3F3NO- 1 210.0172 0.13
  210.0297 C11H5F3O- 1 210.0298 -0.32
  213.0169 C10H4F3O2- 2 213.0169 -0.13
  222.0298 C12H5F3O- 1 222.0298 -0.13
  225.0168 C11H4F3O2- 3 225.0169 -0.34
  226.0248 C11H5F3O2- 1 226.0247 0.25
  238.0245 C12H5F3O2- 1 238.0247 -0.81
  240.0404 C12H6N3O3- 1 240.0415 -4.39
  242.983 C11H3ClF3O- 2 242.983 -0.17
  244.9984 C11H5ClF3O- 2 244.9987 -0.86
  247.0041 C12H6ClNO3- 2 247.0042 -0.28
  250.0246 C13H5F3O2- 1 250.0247 -0.57
  258.0065 C12H6ClF3O- 1 258.0065 0.25
  263.0202 C13H4F3NO2- 1 263.02 0.91
  265.9953 C13H5ClF2O2- 2 265.9952 0.37
  269.9938 C12H4ClF3NO- 1 269.9939 -0.52
  270.978 C12H3ClF3O2- 1 270.9779 0.31
  272.994 C12H5ClF3O2- 1 272.9936 1.45
  280.0224 C13H5F3NO3- 1 280.0227 -1.15
  284.9933 C13H5ClF3O2- 1 284.9936 -0.79
  286.0015 C13H6ClF3O2- 1 286.0014 0.31
  297.9892 C13H4ClF3NO2- 1 297.9888 1.29
  298.9966 C13H5ClF3NO2- 1 298.9966 0
  301.9966 C13H6ClF3O3- 1 301.9963 0.81
  314.9912 C13H5ClF3NO3- 1 314.9916 -1.22
  315.9993 C13H6ClF3NO3- 1 315.9994 -0.22
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  65.9986 50944.4 4
  69.0347 48137.4 4
  92.9982 31538.4 2
  94.006 15125.3 1
  95.0139 213016.6 19
  97.0295 34376.4 3
  107.0139 67358.6 6
  111.0089 53467.4 4
  122.001 369732.9 33
  123.0089 163245.8 14
  125.0244 119425.9 10
  137.0118 1975129 176
  139.0037 34689.2 3
  174.977 72512.8 6
  194.983 11155286.1 999
  198.0297 1123848.6 100
  206.0188 11321.3 1
  209.0218 118905.1 10
  210.0172 79096.1 7
  210.0297 37871.8 3
  213.0169 15291.5 1
  222.0298 1165688 104
  225.0168 82249.7 7
  226.0248 116246.7 10
  238.0245 90901.7 8
  240.0404 307238.5 27
  242.983 19621.8 1
  244.9984 13040.1 1
  247.0041 43737.8 3
  250.0246 67072.9 6
  258.0065 89675 8
  263.0202 65609 5
  265.9953 17394.6 1
  269.9938 45018.4 4
  270.978 41463.9 3
  272.994 17133.7 1
  280.0224 33092.9 2
  284.9933 117648.9 10
  286.0015 818333.5 73
  297.9892 15293.5 1
  298.9966 35427.5 3
  301.9966 16877.1 1
  314.9912 12417.7 1
  315.9993 1559159.8 139
//