ACCESSION: MSBNK-Eawag-EQ311105
RECORD_TITLE: Fenuron; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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$SPLASH: splash10-00di-9000000000-d2a14e33f0fa28c86690
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  56.0131 C2H2NO+ 1 56.0131 0
  72.0443 C3H6NO+ 1 72.0444 -1.67
  77.0385 C6H5+ 1 77.0386 -1.25
  92.0493 C6H6N+ 1 92.0495 -1.58
  95.049 C6H7O+ 1 95.0491 -1.28
  105.0446 C6H5N2+ 1 105.0447 -1.57
  120.0442 C7H6NO+ 1 120.0444 -1.25
  165.1022 C9H13N2O+ 1 165.1022 -0.18
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  56.0131 1097707.7 2
  72.0443 510894394.3 999
  77.0385 1346801.4 2
  92.0493 25218902.4 49
  95.049 13980367.6 27
  105.0446 3437373.4 6
  120.0442 16670737.2 32
  165.1022 1767521.5 3
//