ACCESSION: MSBNK-Athens_Univ-AU241703
RECORD_TITLE: Triclocarban; LC-ESI-QTOF; MS2; CE: 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 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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 eV
AC$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 11.925 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$FOCUSED_ION: BASE_PEAK 279.1579
MS$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$SPLASH: splash10-01t9-0900000000-6216ad215b004d82d344
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  126.0093 C6H5ClN+ 2 126.0105 -9.85
  127.0174 C6H6ClN+ 2 127.0183 -7.26
  128.0082 C6H5[37]ClN+ 1 128.0081 0.41
  128.0246 C6H7ClN+ 2 128.0262 -11.96
  129.0141 C6H6[37]ClN+ 1 129.0159 -13.95
  130.0208 C6H7[37]ClN+ 1 130.0238 -22.35
  154.0044 C7H5ClNO+ 2 154.0054 -6.64
  159.9698 C9HClO+ 2 159.971 -7.82
  161.9681 C9H[37]ClO+ 1 161.9686 -3.55
  161.9858 C6H6Cl2N+ 2 161.9872 -8.38
  162.9889 C5[13]CH6Cl2N+ 1 162.9911 -13.22
  163.9832 C6H6Cl[37]ClN+ 1 163.9848 -9.66
  187.9668 C7H4Cl2NO+ 2 187.9664 1.94
  189.9599 C7H4Cl[37]ClNO+ 1 189.964 -21.98
  314.982 C13H10Cl3N2O+ 1 314.9853 -10.52
  316.9838 C13H10Cl2[37]ClN2O+ 1 316.9829 2.81
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  126.0093 2576 199
  127.0174 12884 999
  128.0082 576 44
  128.0246 6764 524
  129.0141 3376 261
  130.0208 1208 93
  154.0044 1064 82
  159.9698 1848 143
  161.9681 716 55
  161.9858 9608 744
  162.9889 604 46
  163.9832 4756 368
  187.9668 652 50
  189.9599 456 35
  314.982 540 41
  316.9838 412 31
//