ACCESSION: MSBNK-Eawag-EQ00370909
RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 180%; R=15000; [M+H]+
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3709
CH$NAME: Fluometuron
CH$NAME: 1,1-dimethyl-3-[3-(trifluoromethyl)phenyl]urea
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C10H11F3N2O
CH$EXACT_MASS: 232.0823476
CH$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$LINK: CHEMSPIDER 15702
AC$INSTRUMENT: Q Exactive Plus
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 180 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-255
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 7.101 min
MS$FOCUSED_ION: BASE_PEAK 233.0896
MS$FOCUSED_ION: PRECURSOR_M/Z 233.0896
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 1062988004.97
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-05i0-9000000000-52f72d1132cd490e6f22
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0.47
  57.0134 C3H2F+ 1 57.0135 -1.34
  63.0229 C5H3+ 1 63.0229 0.37
  68.9947 CF3+ 1 68.9947 0.13
  72.0444 C3H6NO+ 1 72.0444 0.24
  74.0151 C6H2+ 1 74.0151 -0.1
  75.004 C3HF2+ 1 75.0041 -0.91
  75.0229 C6H3+ 1 75.0229 -0.08
  83.0291 C5H4F+ 1 83.0292 -0.12
  99.0043 C5HF2+ 1 99.0041 2.21
  100.0181 C7H2N+ 1 100.0182 -0.7
  113.04 C6H6FO+ 1 113.0397 2.74
  123.0352 C6H4FN2+ 1 123.0353 -0.53
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  56.0131 5360282.5 549
  57.0134 1703724.8 174
  63.0229 4425720 453
  68.9947 1337531.5 137
  72.0444 8223284 843
  74.0151 4328577.5 443
  75.004 1989650 204
  75.0229 9741180 999
  83.0291 1022886.6 104
  99.0043 692561.7 71
  100.0181 772314.8 79
  113.04 452626.8 46
  123.0352 832495.6 85
//
