ACCESSION: MSBNK-Athens_Univ-AU232357
RECORD_TITLE: Linuron; LC-ESI-QTOF; MS2; CE: 10 eV; R=35000; [M-H]-
DATE: 2019.03.28
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 2323

CH$NAME: Linuron
CH$NAME: 3-(3,4-dichlorophenyl)-1-methoxy-1-methylurea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₉H₁₀Cl₂N₂O₂
CH$EXACT_MASS: 248.0119329
CH$SMILES: CON(C)C(=O)NC1=CC=C(Cl)C(Cl)=C1
CH$IUPAC: InChI=1S/C9H10Cl2N2O2/c1-13(15-2)9(14)12-6-3-4-7(10)8(11)5-6/h3-5H,1-2H3,(H,12,14)
CH$LINK: CAS 330-55-2
CH$LINK: CHEBI 6482
CH$LINK: KEGG C11007
CH$LINK: PUBCHEM CID:9502
CH$LINK: INCHIKEY XKJMBINCVNINCA-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 9130
CH$LINK: COMPTOX DTXSID2024163

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 9.251 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 159.9718
MS$FOCUSED_ION: PRECURSOR_M/Z 247.0047
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.0

PK$SPLASH: splash10-0bt9-0920000000-9d6e7f2a14d101159acf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9953 C9O- 3 123.9955 -1.16
  159.9721 C6H4Cl2N- 2 159.9726 -3.4
  160.9753 C5[13]CH4Cl2N- 1 160.9754 -0.94
  161.9689 C6H4Cl[37]ClN- 1 161.9691 -1.42
  162.9746 C6H5Cl2O- 1 162.9723 14.16
  185.9548 C7H2Cl2NO- 1 185.9519 15.63
  187.9507 C7H2Cl[37]ClNO- 1 187.9484 12.25
  214.9782 C8H5Cl2N2O- 1 214.9784 -1.33
  216.9756 C8H5Cl[37]ClN2O- 1 216.9749 2.81
  231.9788 C8H6Cl2N2O2- 1 231.9812 -10.23
  232.985 C8H7Cl2N2O2- 1 232.989 -17.11
  233.9773 C8H6Cl[37]ClN2O2- 1 233.9777 -1.67
  247.0042 C9H9Cl2N2O2- 1 247.0047 -1.79
  248.9994 C9H9Cl[37]ClN2O2- 1 249.0012 -6.97
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  123.9953 344 15
  159.9721 22548 999
  160.9753 2264 100
  161.9689 13284 588
  162.9746 720 31
  185.9548 856 37
  187.9507 372 16
  214.9782 2492 110
  216.9756 1204 53
  231.9788 2544 112
  232.985 420 18
  233.9773 1728 76
  247.0042 2592 114
  248.9994 1384 61
//