ACCESSION: MSBNK-Athens_Univ-AU241704
RECORD_TITLE: Triclocarban; LC-ESI-QTOF; MS2; CE: 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40 eV
AC$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 11.949 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$FOCUSED_ION: BASE_PEAK 279.1584
MS$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$SPLASH: splash10-004i-0900000000-f5ecb3825208f8bf9bd6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0094 C6H5ClN+ 2 126.0105 -9.07
  127.0172 C6H6ClN+ 2 127.0183 -8.54
  128.0063 C6H5[37]ClN+ 1 128.0081 -14.2
  128.0237 C6H7ClN+ 2 128.0262 -19.07
  129.0142 C6H6[37]ClN+ 1 129.0159 -13.49
  130.0221 C6H7[37]ClN+ 1 130.0238 -12.34
  154.0046 C7H5ClNO+ 2 154.0054 -5.01
  159.9707 C6H4Cl2N+ 2 159.9715 -5.25
  161.9663 C6H4Cl[37]ClN+ 1 161.9691 -17.74
  161.986 C9H3ClO+ 2 161.9867 -4.28
  163.9822 C9H3[37]ClO+ 1 163.9843 -12.53
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  126.0094 2444 198
  127.0172 12276 999
  128.0063 308 25
  128.0237 2196 178
  129.0142 3144 255
  130.0221 592 48
  154.0046 568 46
  159.9707 1400 113
  161.9663 900 73
  161.986 1980 161
  163.9822 708 57
//