ACCESSION: MSBNK-Athens_Univ-AU241701
RECORD_TITLE: Triclocarban; LC-ESI-QTOF; MS2; CE: 10 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$MASS_SPECTROMETRY: COLLISION_ENERGY 10 eV
AC$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 11.910 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$FOCUSED_ION: BASE_PEAK 279.1583
MS$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$SPLASH: splash10-02t9-0009000000-3354823ccc92b3f2eeda
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  127.0171 C9H3O+ 2 127.0178 -5.84
  128.0242 C6H7ClN+ 2 128.0262 -14.9
  130.0218 C6H7[37]ClN+ 1 130.0238 -15.17
  149.0226 C11H3N+ 1 149.026 -22.67
  161.9857 C6H6Cl2N+ 2 161.9872 -9.1
  162.9912 C9H4ClO+ 2 162.9945 -20.35
  163.9841 C6H6Cl[37]ClN+ 1 163.9848 -4.19
  314.985 C13H10Cl3N2O+ 1 314.9853 -1.13
  315.9885 C12[13]CH10Cl3N2O+ 1 315.9892 -2.36
  316.9829 C13H10Cl2[37]ClN2O+ 1 316.9829 -0.06
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  127.0171 336 7
  128.0242 924 21
  130.0218 372 8
  149.0226 516 12
  161.9857 1048 24
  162.9912 356 8
  163.9841 572 13
  314.985 41964 999
  315.9885 6640 158
  316.9829 37372 889
//