ACCESSION: MSBNK-Eawag-EQ311104
RECORD_TITLE: Fenuron; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3111

CH$NAME: Fenuron
CH$NAME: 1,1-dimethyl-3-phenyl-urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₂N₂O
CH$EXACT_MASS: 164.09496
CH$SMILES: O=C(Nc1ccccc1)N(C)C
CH$IUPAC: InChI=1S/C9H12N2O/c1-11(2)9(12)10-8-6-4-3-5-7-8/h3-7H,1-2H3,(H,10,12)
CH$LINK: CAS 101-42-8
CH$LINK: KEGG C11224
CH$LINK: PUBCHEM CID:7560
CH$LINK: INCHIKEY XXOYNJXVWVNOOJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7279
CH$LINK: COMPTOX DTXSID7037551

AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
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 4.9 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 165.1021
MS$FOCUSED_ION: PRECURSOR_M/Z 165.1022
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.9.6

PK$SPLASH: splash10-00di-9000000000-9e00930fe3256f463f82
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  72.0443 C3H6NO+ 1 72.0444 -1.67
  77.0385 C6H5+ 1 77.0386 -1.51
  92.0493 C6H6N+ 1 92.0495 -1.58
  95.049 C6H7O+ 1 95.0491 -1.49
  105.0445 C6H5N2+ 1 105.0447 -1.95
  120.0442 C7H6NO+ 1 120.0444 -1.42
  165.1021 C9H13N2O+ 1 165.1022 -1.03
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  72.0443 547458672.1 999
  77.0385 964002.9 1
  92.0493 17246731.4 31
  95.049 6410770.5 11
  105.0445 1261392.2 2
  120.0442 27790918.4 50
  165.1021 18038249.4 32
//