ACCESSION: MSBNK-Eawag-EQ311803
RECORD_TITLE: Triflumuron; LC-ESI-QFT; MS2; CE: 45; 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 3118

CH$NAME: Triflumuron
CH$NAME: 2-chloranyl-N-[[4-(trifluoromethyloxy)phenyl]carbamoyl]benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀ClF₃N₂O₃
CH$EXACT_MASS: 358.03320
CH$SMILES: O=C(c1ccccc1Cl)NC(=O)Nc2ccc(OC(F)(F)F)cc2
CH$IUPAC: InChI=1S/C15H10ClF3N2O3/c16-12-4-2-1-3-11(12)13(22)21-14(23)20-9-5-7-10(8-6-9)24-15(17,18)19/h1-8H,(H2,20,21,22,23)
CH$LINK: CAS 64628-44-0
CH$LINK: PUBCHEM CID:47445
CH$LINK: INCHIKEY XAIPTRIXGHTTNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 43172
CH$LINK: COMPTOX DTXSID5034355

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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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 13.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 359.0407
MS$FOCUSED_ION: PRECURSOR_M/Z 359.0405
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$SPLASH: splash10-052r-0900000000-19918fdbc4d56f599ed2
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  75.0227 C6H3+ 1 75.0229 -2.62
  93.0335 C6H5O+ 1 93.0335 -0.23
  95.0491 C6H7O+ 1 95.0491 -0.22
  105.0447 C6H5N2+ 1 105.0447 -0.04
  110.9993 C6H4Cl+ 2 110.9996 -2.74
  111.044 C6H7O2+ 2 111.0441 -0.5
  113.0152 C6H6Cl+ 2 113.0153 -0.48
  129.0102 C6H6ClO+ 2 129.0102 0.01
  138.0107 C7H5ClN+ 3 138.0105 1.14
  138.9945 C7H4ClO+ 3 138.9945 0.01
  156.0211 C7H7ClNO+ 3 156.0211 0.01
  176.0317 C7H5F3NO+ 2 176.0318 -0.43
  178.0473 C7H7F3NO+ 2 178.0474 -0.48
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  75.0227 454148.9 3
  93.0335 171240 1
  95.0491 1458036.8 10
  105.0447 310490.3 2
  110.9993 591724.4 4
  111.044 440340.6 3
  113.0152 15091404.3 105
  129.0102 939076.1 6
  138.0107 1350279.3 9
  138.9945 143420621.5 999
  156.0211 126778861.2 883
  176.0317 330883.6 2
  178.0473 4492848.4 31
//