ACCESSION: MSBNK-Athens_Univ-AU241803
RECORD_TITLE: 3,4-Dichlorophenylurea; LC-ESI-QTOF; MS2; CE: 30 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 7.911 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$FOCUSED_ION: BASE_PEAK 204.9915
MS$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$SPLASH: splash10-004i-0900000000-40f9291cd0e4532ca46a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0016 C6H4ClN+ 1 125.0027 -8.67
  126.01 C6H5ClN+ 1 126.0105 -3.61
  127.0172 C6H6ClN+ 1 127.0183 -8.79
  128.0201 C5[13]CH6ClN+ 1 128.0222 -16.77
  129.0143 C6H6[37]ClN+ 1 129.0159 -12.63
  130.0167 C7H2N2O+ 2 130.0162 4.47
  132.9593 C5H3Cl2+ 1 132.9606 -9.94
  134.9541 C3HCl2N2+ 1 134.9511 21.76
  159.97 C6H4Cl2N+ 1 159.9715 -9.74
  160.9742 C5[13]CH4Cl2N+ 1 160.9754 -7.59
  161.9676 C6H4Cl[37]ClN+ 1 161.9691 -9.23
  161.9856 C6H6Cl2N+ 1 161.9872 -10.03
  162.9689 C7ClN2O+ 2 162.9694 -3.16
  163.9811 C6H6Cl[37]ClN+ 1 163.9848 -22.65
  172.9675 C6H3Cl2N2+ 1 172.9668 3.89
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  125.0016 708 24
  126.01 364 12
  127.0172 29420 999
  128.0201 2552 86
  129.0143 8768 297
  130.0167 428 14
  132.9593 1356 46
  134.9541 836 28
  159.97 3944 133
  160.9742 468 15
  161.9676 2128 72
  161.9856 3116 105
  162.9689 344 11
  163.9811 2060 69
  172.9675 856 29
//