ACCESSION: MSBNK-Eawag-EQ00370908
RECORD_TITLE: Fluometuron; LC-ESI-QFT; MS2; CE: 150%; 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 150 % (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-f6bd78df6decd6b58c16
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  51.0041 CHF2+ 1 51.0041 0.94
  56.0131 C2H2NO+ 1 56.0131 0.33
  57.0135 C3H2F+ 1 57.0135 0.33
  63.0229 C5H3+ 1 63.0229 -0.54
  68.9947 CF3+ 1 68.9947 1.12
  72.0444 C3H6NO+ 1 72.0444 0.13
  74.0149 C6H2+ 1 74.0151 -2.16
  75.004 C3HF2+ 1 75.0041 -0.6
  75.0229 C6H3+ 1 75.0229 -0.08
  95.0292 C6H4F+ 1 95.0292 -0.04
  100.0182 C7H2N+ 1 100.0182 0.52
  113.0398 C6H6FO+ 1 113.0397 0.31
  123.0355 C6H4FN2+ 1 123.0353 1.7
  125.0195 C7H3F2+ 1 125.0197 -1.61
  141.0258 C6H3F2N2+ 1 141.0259 -0.29
  145.0259 C7H4F3+ 1 145.026 -0.29
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  51.0041 804828.6 27
  56.0131 7925055 269
  57.0135 800838.1 27
  63.0229 2951832.8 100
  68.9947 767614.8 26
  72.0444 29359270 999
  74.0149 1152158.6 39
  75.004 1252237.2 42
  75.0229 6552251.5 222
  95.0292 1131027.6 38
  100.0182 1026516.9 34
  113.0398 2355037.5 80
  123.0355 1479753.1 50
  125.0195 1017243 34
  141.0258 1307895.2 44
  145.0259 1293816.4 44
//
