ACCESSION: MSBNK-Athens_Univ-AU241705
RECORD_TITLE: Triclocarban; LC-ESI-QTOF; MS2; CE: 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$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 11.899 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$FOCUSED_ION: BASE_PEAK 279.1587
MS$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$SPLASH: splash10-004i-0900000000-1cee39ba000016a74490
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  125.0021 C9HO+ 2 125.0022 -1.08
  126.0098 C6H5ClN+ 2 126.0105 -5.27
  127.0175 C6H6ClN+ 2 127.0183 -6.77
  128.0075 C6H5[37]ClN+ 1 128.0081 -4.79
  128.0224 C5[13]CH6ClN+ 1 128.0222 1.56
  129.0146 C6H6[37]ClN+ 1 129.0159 -10.58
  130.0193 C3H10Cl2N+ 3 130.0185 6.36
  132.9585 C5H3Cl2+ 1 132.9606 -16.2
  134.9567 C5H3Cl[37]Cl+ 1 134.9582 -11
  159.9704 C6H4Cl2N+ 2 159.9715 -6.79
  161.968 C6H4Cl[37]ClN+ 1 161.9691 -6.78
  161.9872 C9H3ClO+ 2 161.9867 3.28
  163.9831 C9H3[37]ClO+ 1 163.9843 -7.33
  172.966 C9ClNO+ 3 172.9663 -1.72
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  125.0021 396 21
  126.0098 2912 155
  127.0175 18708 999
  128.0075 724 38
  128.0224 1332 71
  129.0146 3940 210
  130.0193 348 18
  132.9585 684 36
  134.9567 584 31
  159.9704 1312 70
  161.968 768 41
  161.9872 560 29
  163.9831 320 17
  172.966 420 22
//