ACCESSION: MSBNK-LCSB-LU061755
RECORD_TITLE: Triflumuron; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 617
COMMENT: DATASET 20200303_ENTACT_RP_MIX506
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 5237
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 5232
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Triflumuron
CH$NAME: 2-chloro-N-[[4-(trifluoromethoxy)phenyl]carbamoyl]benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₀ClF₃N₂O₃
CH$EXACT_MASS: 358.0332
CH$SMILES: FC(F)(F)OC1=CC=C(NC(=O)NC(=O)C2=CC=CC=C2Cl)C=C1
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$LINK: CHEBI 39388
CH$LINK: KEGG C18615
CH$LINK: PUBCHEM CID:47445
CH$LINK: INCHIKEY XAIPTRIXGHTTNT-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 43172

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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 18.726 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 357.026
MS$FOCUSED_ION: PRECURSOR_M/Z 357.0259
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 28146725.71973
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 2.99.2

PK$SPLASH: splash10-001i-9000000000-02ac5c093195cb723fb1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  68.9958 CF3- 1 68.9958 0.34
  78.035 C5H4N- 2 78.0349 0.93
  84.9907 CF3O- 1 84.9907 -0.08
  90.0349 C6H4N- 2 90.0349 0.03
  107.0376 C6H5NO- 3 107.0377 -0.27
  110.0411 C6H5FN- 2 110.0412 -0.46
  132.0328 C7H4N2O- 3 132.0329 -0.99
  136.0205 C7H3FNO- 5 136.0204 0.62
  176.0329 C7H5F3NO- 4 176.0329 0.08
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  68.9958 102493.3 19
  78.035 7962.8 1
  84.9907 5168029 999
  90.0349 35002.3 6
  107.0376 99930.6 19
  110.0411 240645.7 46
  132.0328 14550.4 2
  136.0205 5249.3 1
  176.0329 45544.3 8
//