ACCESSION: MSBNK-ACES_SU-AS000050
RECORD_TITLE: Diuron; 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$NAME: Diuron
CH$NAME: 3-(3,4-dichlorophenyl)-1,1-dimethylurea
CH$COMPOUND_CLASS: Pesticides; Herbicides; Urea Derivatives; Benzene Derivatives
CH$FORMULA: C₉H₁₀Cl₂N₂O
CH$EXACT_MASS: 232.0170
CH$SMILES: O=C(NC1=CC=C(Cl)C(Cl)=C1)N(C)C
CH$IUPAC: InChI=1S/C9H10Cl2N2O/c1-13(2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)

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 14.656500
AC$CHROMATOGRAPHY: UOA_RTI 537.2000
AC$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$FOCUSED_ION: BASE_PEAK 230.87566
MS$FOCUSED_ION: PRECURSOR_M/Z 231.0098
MS$FOCUSED_ION: ION_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE MS-DIAL

PK$SPLASH: splash10-001i-0290000000-662e72736d0d5e62a1db
PK$NUM_PEAK: 38
PK$PEAK: m/z int. rel.int.
  77.96571 180691 87
  78.91888 120093 58
  80.91692 73392 36
  121.98001 17451 8
  149.97473 45220 22
  151.0152 19340 9
  159.97226 19254 9
  166.90433 40246 19
  180.98845 10781 5
  185.94223 13067 6
  185.95175 235141 114
  185.99803 20104 10
  186.95613 16867 8
  187.94931 91210 44
  192.90213 190004 92
  193.90544 59872 29
  194.89908 662781 321
  195.90184 38519 19
  196.89604 129651 63
  214.96097 11646 6
  214.97281 19341 9
  229.88283 110182 53
  229.95767 26224 13
  230.03818 21041 10
  230.87566 2063999 999
  230.94203 68079 33
  230.98726 264296 128
  231.0094 851927 412
  231.1758 292383 142
  231.8792 118471 57
  231.95502 29357 14
  232.01381 66959 32
  232.04036 100389 49
  232.17845 46127 22
  232.87308 798181 386
  232.93842 39801 19
  233.00713 325678 158
  233.15276 19336 9
//