ACCESSION: MSBNK-Athens_Univ-AU261102
RECORD_TITLE: Fenuron; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.30
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2611

CH$NAME: Fenuron
CH$NAME: 1,1-dimethyl-3-phenylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₂N₂O
CH$EXACT_MASS: 164.0949630
CH$SMILES: CN(C)C(=O)NC1=CC=CC=C1
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 101-21-3
CH$LINK: CHEBI 5013
CH$LINK: KEGG C11224
CH$LINK: PUBCHEM CID:7560
CH$LINK: INCHIKEY XXOYNJXVWVNOOJ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7279
CH$LINK: COMPTOX DTXSID7037551

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 5.097 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

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: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1

PK$SPLASH: splash10-014i-0900000000-f48daeebe5d13758439e
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  120.0436 C7H6NO+ 1 120.0444 -6.58
  121.0473 C6[13]CH6NO+ 1 121.0483 -8.59
  165.1013 C9H13N2O+ 1 165.1022 -5.69
  166.1043 C8[13]CH13N2O+ 1 166.1061 -10.82
PK$NUM_PEAK: 4
PK$PEAK: m/z int. rel.int.
  120.0436 18944 280
  121.0473 1180 17
  165.1013 67496 999
  166.1043 6792 100
//