ACCESSION: MSBNK-Eawag-EQ303254
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 60; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$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$SPLASH: splash10-0006-0910000000-5d702697e77d71c956dc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 1 65.9985 0.65
  69.0346 C4H5O- 1 69.0346 -0.12
  79.0189 C5H3O- 1 79.0189 -0.23
  81.0345 C5H5O- 1 81.0346 -0.6
  95.0139 C5H3O2- 2 95.0139 0.18
  97.0295 C5H5O2- 1 97.0295 -0.03
  107.0139 C6H3O2- 2 107.0139 0.63
  123.0086 C6H3O3- 1 123.0088 -1.28
  125.0244 C6H5O3- 1 125.0244 -0.22
  137.0118 C6H3NO3- 1 137.0118 -0.01
  159.0063 C7H2F3O- 2 159.0063 0.04
  174.9767 C7H2ClF2O- 1 174.9768 -0.53
  182.0175 C12H3FO- 2 182.0173 0.82
  194.9831 C7H3ClF3O- 1 194.983 0.41
  198.0295 C10H5F3O- 2 198.0298 -1.35
  202.0234 C12H4F2O- 1 202.0236 -0.64
  222.0298 C12H5F3O- 1 222.0298 -0.08
  240.0405 C12H6N3O3- 1 240.0415 -3.89
  284.9935 C13H5ClF3O2- 1 284.9936 -0.37
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  65.9986 37658.1 3
  69.0346 338176.4 31
  79.0189 10779.8 1
  81.0345 10961.6 1
  95.0139 35958.6 3
  97.0295 251213.8 23
  107.0139 156784.4 14
  123.0086 40937.5 3
  125.0244 246335.6 22
  137.0118 461501.4 43
  159.0063 141158.8 13
  174.9767 706326.4 65
  182.0175 40532.4 3
  194.9831 10715701.8 999
  198.0295 119453.8 11
  202.0234 144808 13
  222.0298 1521754.5 141
  240.0405 13492.5 1
  284.9935 23872.8 2
//