ACCESSION: MSBNK-Athens_Univ-AU241802
RECORD_TITLE: 3,4-Dichlorophenylurea; LC-ESI-QTOF; MS2; CE: 20 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 2418

CH$NAME: 3,4-Dichlorophenylurea
CH$NAME: 1-(3,4-Dichlorophenyl)urea
CH$NAME: (3,4-dichlorophenyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₇H₆Cl₂N₂O
CH$EXACT_MASS: 203.9857182
CH$SMILES: NC(=O)NC1=CC(Cl)=C(Cl)C=C1
CH$IUPAC: InChI=1S/C7H6Cl2N2O/c8-5-2-1-4(3-6(5)9)11-7(10)12/h1-3H,(H3,10,11,12)
CH$LINK: CAS 2327-02-8
CH$LINK: CHEBI 83464
CH$LINK: PUBCHEM CID:16854
CH$LINK: INCHIKEY CYESCLHCWJKRKM-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 15972
CH$LINK: COMPTOX DTXSID2041468

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 7.945 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$FOCUSED_ION: BASE_PEAK 204.9925
MS$FOCUSED_ION: PRECURSOR_M/Z 204.993
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$SPLASH: splash10-01t9-0910000000-8a3528c5adcc9d855603
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0174 C6H6ClN+ 1 127.0183 -7.02
  128.0211 C5[13]CH6ClN+ 1 128.0222 -8.83
  129.0141 C6H6[37]ClN+ 1 129.0159 -14.1
  159.9702 C6H4Cl2N+ 1 159.9715 -8.56
  161.9665 C6H4Cl[37]ClN+ 1 161.9691 -16.22
  161.986 C6H6Cl2N+ 1 161.9872 -7.11
  162.9903 C5[13]CH6Cl2N+ 1 162.9911 -4.65
  163.9829 C6H6Cl[37]ClN+ 1 163.9848 -11.25
  164.9854 C7H2ClN2O+ 2 164.985 2.5
  187.9663 C7H4Cl2NO+ 1 187.9664 -0.94
  189.9623 C7H4Cl[37]ClNO+ 1 189.964 -9.31
  204.9922 C7H7Cl2N2O+ 1 204.993 -3.87
  205.9959 C6[13]CH7Cl2N2O+ 1 205.9969 -4.93
  206.9896 C7H7Cl[37]ClN2O+ 1 206.9906 -4.7
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  127.0174 20212 999
  128.0211 1552 76
  129.0141 5016 247
  159.9702 3644 180
  161.9665 2304 113
  161.986 12192 602
  162.9903 1180 58
  163.9829 7488 370
  164.9854 312 15
  187.9663 1684 83
  189.9623 1008 49
  204.9922 4104 202
  205.9959 332 16
  206.9896 2756 136
//