ACCESSION: MSBNK-Eawag-EQ00370907
RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-00di-9100000000-96ba34f771d383e26e71
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0.47
  63.0229 C5H3+ 1 63.0229 -0.78
  72.0444 C3H6NO+ 1 72.0444 0.24
  75.023 C6H3+ 1 75.0229 0.94
  83.0289 C5H4F+ 1 83.0292 -2.6
  100.0183 C7H2N+ 1 100.0182 0.82
  113.04 C6H6FO+ 1 113.0397 2.13
  123.0355 C6H4FN2+ 1 123.0353 1.52
  125.0196 C7H3F2+ 1 125.0197 -0.76
  140.0307 C7H4F2N+ 1 140.0306 0.22
  141.0259 C6H3F2N2+ 1 141.0259 0.04
  145.0261 C7H4F3+ 1 145.026 0.97
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  56.0131 10400068 108
  63.0229 1334630.6 13
  72.0444 95530144 999
  75.023 1778191.6 18
  83.0289 1133233 11
  100.0183 1025486.5 10
  113.04 2638039 27
  123.0355 2522574 26
  125.0196 2269708 23
  140.0307 2095578.1 21
  141.0259 2295484.2 24
  145.0261 8918212 93
//
