ACCESSION: MSBNK-ACES_SU-AS000051
RECORD_TITLE: Fenuron; LC-APCI-QFT; MS2; CE: Ramp 20%-70% (nominal); R=30000; [M-H]-
DATE: 2022.08.15
AUTHORS: ACESx, Jonathan W. Martin Group
LICENSE: CC BY
COPYRIGHT: Stockholm University, ACESx, Jonathan W. Martin Group (C) 2022
COMMENT: CONFIDENCE Standard Compound (Level 1)

CH$NAME: Fenuron
CH$NAME: 1,1-dimethyl-3-phenylurea
CH$COMPOUND_CLASS: Pesticides; Herbicides; Urea Derivatives; Benzene Derivatives
CH$FORMULA: C₉H₁₂N₂O
CH$EXACT_MASS: 164.0950
CH$SMILES: O=C(NC=1C=CC=CC1)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)

AC$INSTRUMENT: QExactive Orbitrap HF-X (Thermo Scientific)
AC$INSTRUMENT_TYPE: LC-APCI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION APCI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20%-70% (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$CHROMATOGRAPHY: COLUMN_NAME Waters; Acquity UPLC BEH C18, 2.1 x 100 mm, 1.7 um, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 98/2 at 4.2 min, 0/100 at 22 min, 0/100 at 25 min, 98/2 at 25.1 min, 98/2 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.45mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.570800
AC$CHROMATOGRAPHY: UOA_RTI 245.2000
AC$CHROMATOGRAPHY: SOLVENT A 1 mM ammonium fluoride in water
AC$CHROMATOGRAPHY: SOLVENT B MeOH
AC$CHROMATOGRAPHY: COMMENT Coupled to online-solid-phase-extraction with Oasis® HLB (80 Å, 15 um, 2.1 x 20 mm, Waters) with a flow gradient of 98/2 at 0 min, 98/2 at 2.2 min, 0/0 at 4.2 min, 98/5 at 25.1 min, 98/2 at 30 with a flow rate of 0.5 mL/min

MS$FOCUSED_ION: BASE_PEAK 163.08830
MS$FOCUSED_ION: PRECURSOR_M/Z 163.0880
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-03di-0900000000-83c99341342266b76351
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
  89.00322 27628 10
  92.05074 285524 104
  118.02994 768119 280
  119.03357 56529 21
  120.0451 37438 14
  121.02884 56784 21
  124.98013 47206 17
  126.97737 63564 23
  149.00974 40328 15
  161.96066 79431 29
  162.01877 22210 8
  162.06775 28887 11
  162.95424 696642 254
  163.07544 50053 18
  163.07796 81471 30
  163.0883 2744253 999
  163.95699 42914 16
  164.08438 30031 11
  164.09116 269244 98
  164.95082 81734 30
//