ACCESSION: MSBNK-Athens_Univ-AU232358
RECORD_TITLE: Linuron; LC-ESI-QTOF; MS2; CE: 20 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$MASS_SPECTROMETRY: COLLISION_ENERGY 20 eV
AC$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 9.265 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 5mM ammonium acetate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 5mM ammonium acetate

MS$FOCUSED_ION: BASE_PEAK 159.9725
MS$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$SPLASH: splash10-08fr-0940000000-35f9356f337c9b2c5fff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  123.9964 C6H3ClN- 3 123.996 3.35
  158.9634 C9ClO- 2 158.9643 -6.04
  159.9723 C6H4Cl2N- 2 159.9726 -2.26
  160.9737 C5[13]CH4Cl2N- 1 160.9754 -10.55
  161.9691 C6H4Cl[37]ClN- 1 161.9691 -0.24
  185.9532 C7H2Cl2NO- 1 185.9519 7.08
  187.9465 C7H2Cl2O2- 1 187.9437 14.63
  199.9542 C7H2Cl2N2O- 1 199.955 -3.62
  214.9773 C8H5Cl2N2O- 1 214.9784 -5.52
  215.9787 C7[13]CH5Cl2N2O- 1 215.9812 -11.92
  216.9743 C8H5Cl[37]ClN2O- 1 216.9749 -2.78
  231.9809 C8H6Cl2N2O2- 1 231.9812 -1.4
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  123.9964 416 58
  158.9634 308 43
  159.9723 7044 999
  160.9737 784 111
  161.9691 4556 646
  185.9532 324 45
  187.9465 416 58
  199.9542 480 68
  214.9773 4136 586
  215.9787 624 88
  216.9743 1896 268
  231.9809 624 88
//