ACCESSION: MSBNK-Eawag-EQ311852
RECORD_TITLE: Triflumuron; LC-ESI-QFT; MS2; CE: 30; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$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$SPLASH: splash10-0ufr-0900000000-a6189208e5c435b7f744
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 0.61
  77.9752 CHClNO- 1 77.9752 0.19
  84.9906 CF3O- 1 84.9907 -0.5
  107.0378 C6H5NO- 2 107.0377 1.19
  110.0412 C6H5FN- 1 110.0412 0.63
  111.0007 C6H4Cl- 2 111.0007 -0.19
  136.0206 C7H3FNO- 2 136.0204 1.21
  154.0065 C7H5ClNO- 3 154.0065 -0.1
  176.0327 C7H5F3NO- 2 176.0329 -0.75
  201.0281 C8H4F3N2O- 2 201.0281 -0.05
  314.0199 C14H8ClF3NO2- 1 314.0201 -0.65
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  68.9958 25547.2 1
  77.9752 17583.7 1
  84.9906 2310367.9 173
  107.0378 35139.2 2
  110.0412 228435.5 17
  111.0007 27840.7 2
  136.0206 18342.2 1
  154.0065 13328850.3 999
  176.0327 8836324.6 662
  201.0281 100483.4 7
  314.0199 365563.3 27
//