ACCESSION: MSBNK-Athens_Univ-AU241806
RECORD_TITLE: 3,4-Dichlorophenylurea; LC-ESI-QTOF; MS2; CE: Ramp 20-30 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$MASS_SPECTROMETRY: COLLISION_ENERGY Ramp 20-30 eV
AC$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 7.942 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$FOCUSED_ION: BASE_PEAK 204.9928
MS$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$SPLASH: splash10-01t9-0910000000-9a621634f28b4d311e74
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0181 C6H6ClN+ 1 127.0183 -1.55
  128.0211 C5[13]CH6ClN+ 1 128.0222 -9.22
  129.0148 C6H6[37]ClN+ 1 129.0159 -8.58
  130.0189 C6H7ClO+ 2 130.018 7.33
  132.9593 C5H3Cl2+ 1 132.9606 -10.01
  159.9705 C6H4Cl2N+ 1 159.9715 -6.61
  160.973 C5[13]CH4Cl2N+ 1 160.9754 -15.07
  161.9677 C6H4Cl[37]ClN+ 1 161.9691 -8.82
  161.9868 C6H6Cl2N+ 1 161.9872 -2.26
  162.9899 C5[13]CH6Cl2N+ 1 162.9911 -7.19
  163.9838 C6H6Cl[37]ClN+ 1 163.9848 -6.2
  187.9644 C7H4Cl2NO+ 1 187.9664 -10.67
  189.9623 C7H4Cl[37]ClNO+ 1 189.964 -9.01
  204.9928 C7H7Cl2N2O+ 1 204.993 -1.11
  205.9975 C6[13]CH7Cl2N2O+ 1 205.9969 2.71
  206.9902 C7H7Cl[37]ClN2O+ 1 206.9906 -1.8
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  127.0181 31640 999
  128.0211 2304 72
  129.0148 5432 171
  130.0189 392 12
  132.9593 472 14
  159.9705 4864 153
  160.973 304 9
  161.9677 1652 52
  161.9868 14516 458
  162.9899 1060 33
  163.9838 6640 209
  187.9644 1576 49
  189.9623 688 21
  204.9928 5692 179
  205.9975 412 13
  206.9902 3148 99
//