ACCESSION: MSBNK-Athens_Univ-AU241804
RECORD_TITLE: 3,4-Dichlorophenylurea; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 7.935 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$FOCUSED_ION: BASE_PEAK 204.9921
MS$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$SPLASH: splash10-004i-0900000000-1b460162f591e3c3d3d5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.002 C6H4ClN+ 1 125.0027 -5.45
  127.0174 C6H6ClN+ 1 127.0183 -7.22
  128.0208 C5[13]CH6ClN+ 1 128.0222 -11.56
  129.0142 C6H6[37]ClN+ 1 129.0159 -13.52
  130.0159 C7H2N2O+ 2 130.0162 -1.78
  132.9595 C5H3Cl2+ 1 132.9606 -8.69
  134.9574 C5H3Cl[37]Cl+ 1 134.9582 -6.39
  144.9598 C6H3Cl2+ 1 144.9606 -5.66
  159.9707 C6H4Cl2N+ 1 159.9715 -5.4
  161.9672 C6H4Cl[37]ClN+ 1 161.9691 -11.83
  172.965 C6H3Cl2N2+ 1 172.9668 -10.47
  174.9638 C6H3Cl[37]ClN2+ 1 174.9644 -3.22
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  125.002 1064 48
  127.0174 21760 999
  128.0208 2356 108
  129.0142 7780 357
  130.0159 356 16
  132.9595 1864 85
  134.9574 812 37
  144.9598 316 14
  159.9707 1168 53
  161.9672 816 37
  172.965 436 20
  174.9638 420 19
//