ACCESSION: MSBNK-Eawag-EQ303201
RECORD_TITLE: Acifluorfen; LC-ESI-QFT; MS2; CE: 15; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 15 (nominal)
AC$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$SPLASH: splash10-0006-0009000000-36cf1b8605b4060a67c9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  178.9865 C7H3ClF3+ 1 178.987 -2.56
  222.9769 C8H3ClF3O2+ 1 222.9768 0.23
  300.0036 C13H6ClF3NO2+ 1 300.0034 0.78
  343.9934 C14H6ClF3NO4+ 1 343.9932 0.62
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  178.9865 1652.1 3
  222.9769 13472.6 24
  300.0036 29515.9 54
  343.9934 543660.1 999
//