ACCESSION: MSBNK-Eawag-EQ311853
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 NEGATIVE
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$FOCUSED_ION: BASE_PEAK 357.0262
MS$FOCUSED_ION: PRECURSOR_M/Z 357.0259
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$SPLASH: splash10-003r-9600000000-9380a6b5f0ec1bb59c59
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9957 CF3- 1 68.9958 -0.7
  77.9753 CHClNO- 1 77.9752 0.71
  78.035 C5H4N- 1 78.0349 0.61
  84.9907 CF3O- 1 84.9907 -0.15
  106.0299 C6H4NO- 2 106.0298 0.59
  107.0376 C6H5NO- 2 107.0377 -0.4
  110.0412 C6H5FN- 1 110.0412 0.35
  132.0332 C7H4N2O- 1 132.0329 2.19
  136.0202 C7H3FNO- 2 136.0204 -1.36
  154.0065 C7H5ClNO- 3 154.0065 -0.03
  176.0327 C7H5F3NO- 2 176.0329 -0.75
  201.0283 C8H4F3N2O- 2 201.0281 0.74
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  68.9957 213479.5 19
  77.9753 27091.2 2
  78.035 17122.6 1
  84.9907 10744779.5 999
  106.0299 86190.5 8
  107.0376 263833.7 24
  110.0412 1159563 107
  132.0332 18883.2 1
  136.0202 19206.6 1
  154.0065 964248.6 89
  176.0327 5666099.5 526
  201.0283 33149.1 3
//