ACCESSION: MSBNK-Eawag-EQ317401
RECORD_TITLE: Oxyfluorfen; LC-ESI-QFT; MS2; CE: 15; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Huntscha S, 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 3174

CH$NAME: Oxyfluorfen
CH$NAME: 2-chloranyl-1-(3-ethoxy-4-nitro-phenoxy)-4-(trifluoromethyl)benzene
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₁ClF₃NO₄
CH$EXACT_MASS: 361.03287
CH$SMILES: Clc2cc(ccc2Oc1ccc([N+]([O-])=O)c(OCC)c1)C(F)(F)F
CH$IUPAC: InChI=1S/C15H11ClF3NO4/c1-2-23-14-8-10(4-5-12(14)20(21)22)24-13-6-3-9(7-11(13)16)15(17,18)19/h3-8H,2H2,1H3
CH$LINK: CAS 42874-03-3
CH$LINK: PUBCHEM CID:39327
CH$LINK: INCHIKEY OQMBBFQZGJFLBU-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 35974
CH$LINK: COMPTOX DTXSID7024241

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 15.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 362.0402
MS$FOCUSED_ION: PRECURSOR_M/Z 362.0401
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$SPLASH: splash10-03di-0009000000-0db5caad1f66e804fcb7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  194.982 C7H3ClF3O+ 1 194.9819 0.24
  217.0027 C10H5ClF3+ 1 217.0026 0.14
  224.0073 C11H5ClF2N+ 3 224.0073 -0.04
  230.0003 C12H5ClNO2+ 4 230.0003 -0.01
  237.0396 C12H6F3NO+ 2 237.0396 0.04
  245.9932 C10H4ClF3NO+ 2 245.9928 1.45
  252.002 C15H2F2O2+ 4 252.0017 0.92
  252.0268 C12H5F3NO2+ 1 252.0267 0.48
  253.0352 C12H6F3NO2+ 1 253.0345 2.55
  254.0422 C12H7F3NO2+ 2 254.0423 -0.47
  267.9973 C12H5ClF2NO2+ 5 267.9971 0.68
  272.0085 C12H6ClF3NO+ 3 272.0085 0.03
  273.0167 C12H7ClF3NO+ 2 273.0163 1.69
  273.9877 C11H4ClF3NO2+ 3 273.9877 -0.17
  281.0291 C13H6F3NO3+ 1 281.0294 -1.03
  281.0786 C15H12F3O2+ 1 281.0784 0.71
  286.0003 C13H6ClF3O2+ 1 286.0003 0.13
  288.0027 C15H3F3O3+ 3 288.0029 -0.76
  288.0164 C13H8ClF3O2+ 1 288.0159 1.62
  290.019 C12H8ClF3NO2+ 3 290.019 -0.06
  297.9872 C13H4ClF3NO2+ 1 297.9877 -1.7
  300.003 C13H6ClF3NO2+ 1 300.0034 -1.09
  301.0234 C14H9ClF3O2+ 1 301.0238 -1.32
  314.0022 C13H7ClF2NO4+ 1 314.0026 -1.33
  315.9983 C13H6ClF3NO3+ 1 315.9983 0.15
  316.047 C15H12ClF3O2+ 1 316.0472 -0.83
  317.0056 C13H7ClF3NO3+ 1 317.0061 -1.6
  318.0138 C13H8ClF3NO3+ 1 318.0139 -0.32
  334.0088 C13H8ClF3NO4+ 1 334.0088 -0.26
  345.0374 C15H11ClF3NO3+ 1 345.0374 0.12
  362.0401 C15H12ClF3NO4+ 1 362.0401 -0.27
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  194.982 56492.7 2
  217.0027 41878.4 1
  224.0073 49782.2 1
  230.0003 76750.3 2
  237.0396 481713.9 18
  245.9932 46866.4 1
  252.002 99720.5 3
  252.0268 46239.2 1
  253.0352 139993.7 5
  254.0422 150988.5 5
  267.9973 37799.2 1
  272.0085 89764.9 3
  273.0167 26832.4 1
  273.9877 1144305 44
  281.0291 44029.2 1
  281.0786 124562.2 4
  286.0003 363940.4 14
  288.0027 63212.9 2
  288.0164 297282.8 11
  290.019 869083.3 33
  297.9872 393127.5 15
  300.003 233831.1 9
  301.0234 173968.7 6
  314.0022 65813.2 2
  315.9983 12555747.3 486
  316.047 1382371.1 53
  317.0056 154859.2 5
  318.0138 1512276.1 58
  334.0088 4532864.5 175
  345.0374 224720 8
  362.0401 25805705.1 999
//