ACCESSION: MSBNK-Eawag-EQ370953
RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2021.03.16
AUTHORS: K. Kiefer [dtc], J. Hollender [dtc], H. Singer [dtc], B. Lauper [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2019
PUBLICATION: Kiefer, K.; Mueller, A.; Singer, H.; Hollender, J. New relevant pesticide transformation products in groundwater detected using target and suspect screening for agricultural and urban micropollutants with LC-HRMS. Water Research 2019, 165. DOI: https://doi.org/10.1016/j.watres.2019.114972
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3709

CH$NAME: Fluometuron
CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₀H₁₁F₃N₂O
CH$EXACT_MASS: 232.0823
CH$SMILES: CN(C)C(=O)NC1=CC=CC(=C1)C(F)(F)F
CH$IUPAC: InChI=1S/C10H11F3N2O/c1-15(2)9(16)14-8-5-3-4-7(6-8)10(11,12)13/h3-6H,1-2H3,(H,14,16)
CH$LINK: CAS 2164-17-2
CH$LINK: CHEBI 82012
CH$LINK: KEGG C18853
CH$LINK: PUBCHEM CID:16562
CH$LINK: INCHIKEY RZILCCPWPBTYDO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15702
CH$LINK: COMPTOX DTXSID8020628

AC$INSTRUMENT: Orbitrap Exploris 240 Thermo Scientific
AC$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 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z NA-NA
AC$CHROMATOGRAPHY: COLUMN_NAME Atlantis C18 3um, 3.0x150mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 100/0 at 0 min, 100/0 at 1.5 min, 5/95 at 18.5 min, 5/95 at 28.5 min, 100/0 at 29 min, 100/0 at 33 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.841 min

MS$FOCUSED_ION: BASE_PEAK 231.0751
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0751
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 69350504
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 2.99.4

PK$SPLASH: splash10-0019-0940000000-1e12b0cce99aa41e39fd
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  146.005 C8HFNO- 1 146.0048 1.44
  154.0475 C8H6F2N- 1 154.0474 0.5
  160.0379 C7H5F3N- 1 160.038 -0.26
  166.0109 C8H2F2NO- 1 166.011 -0.65
  168.0276 C8H4F2NO- NA 168.0266 5.55
  186.0172 C8H3F3NO- 1 186.0172 0.12
  188.0323 C8H5F3NO- 1 188.0329 -3.19
  191.0631 C10H8FN2O- 1 191.0626 2.42
  211.068 C10H9F2N2O- 1 211.0688 -3.83
  231.0751 C10H10F3N2O- 1 231.0751 0.09
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  146.005 129736.1 7
  154.0475 264711 15
  160.0379 1494313 88
  166.0109 1523792.2 90
  168.0276 73980.2 4
  186.0172 16892664 999
  188.0323 204716.9 12
  191.0631 102261.1 6
  211.068 85421.9 5
  231.0751 11108578 656
//