ACCESSION: MSBNK-Athens_Univ-AU241702
RECORD_TITLE: Triclocarban; 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 2417

CH$NAME: Triclocarban
CH$NAME: 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₉Cl₃N₂O
CH$EXACT_MASS: 313.9780459
CH$SMILES: ClC1=CC=C(NC(=O)NC2=CC(Cl)=C(Cl)C=C2)C=C1
CH$IUPAC: InChI=1S/C13H9Cl3N2O/c14-8-1-3-9(4-2-8)17-13(19)18-10-5-6-11(15)12(16)7-10/h1-7H,(H2,17,18,19)
CH$LINK: CAS 101-20-2
CH$LINK: CHEBI 48347
CH$LINK: KEGG D06223
CH$LINK: PUBCHEM CID:7547
CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7266
CH$LINK: COMPTOX DTXSID4026214

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 11.909 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$FOCUSED_ION: BASE_PEAK 279.1588
MS$FOCUSED_ION: PRECURSOR_M/Z 314.9853
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$SPLASH: splash10-03di-0905000000-468348120a2123b121af
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0097 C9H2O+ 2 126.01 -2.64
  127.017 C6H6ClN+ 2 127.0183 -10.73
  128.025 C6H7ClN+ 2 128.0262 -9.39
  129.0142 C6H6[37]ClN+ 1 129.0159 -13.38
  129.0292 C5[13]CH7ClN+ 1 129.0301 -6.39
  130.022 C6H7[37]ClN+ 1 130.0238 -13.14
  154.0029 C7H5ClNO+ 2 154.0054 -16.26
  156.0009 C7H5[37]ClNO+ 1 156.003 -13.62
  159.9698 C9HClO+ 2 159.971 -7.46
  161.9858 C6H6Cl2N+ 2 161.9872 -8.61
  162.9892 C5[13]CH6Cl2N+ 1 162.9911 -11.28
  163.9827 C6H6Cl[37]ClN+ 1 163.9848 -12.81
  164.9851 C7H2ClN2O+ 3 164.985 0.8
  187.9656 C7H4Cl2NO+ 2 187.9664 -4.71
  189.9619 C7H4Cl[37]ClNO+ 1 189.964 -11.52
  314.9845 C13H10Cl3N2O+ 1 314.9853 -2.63
  315.9888 C12[13]CH10Cl3N2O+ 1 315.9892 -1.42
  316.9823 C13H10Cl2[37]ClN2O+ 1 316.9829 -2.01
PK$NUM_PEAK: 18
PK$PEAK: m/z int. rel.int.
  126.0097 900 56
  127.017 5800 361
  128.025 11612 724
  129.0142 1404 87
  129.0292 1132 70
  130.022 3124 194
  154.0029 2160 134
  156.0009 496 30
  159.9698 472 29
  161.9858 16020 999
  162.9892 1076 67
  163.9827 8328 519
  164.9851 408 25
  187.9656 1432 89
  189.9619 604 37
  314.9845 15460 964
  315.9888 3020 188
  316.9823 13512 842
//