ACCESSION: MSBNK-Eawag-EA298806
RECORD_TITLE: Triclocarban; LC-ESI-ITFT; MS2; CE: 75%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2988

CH$NAME: Triclocarban
CH$NAME: 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₃H₉Cl₃N₂O
CH$EXACT_MASS: 313.9780
CH$SMILES: Clc2ccc(NC(=O)Nc1ccc(Cl)cc1)cc2Cl
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$LINK: KEGG D06223
CH$LINK: PUBCHEM CID:7547
CH$LINK: INCHIKEY ICUTUKXCWQYESQ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 7266
CH$LINK: COMPTOX DTXSID4026214

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 14.8 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 314.9854
MS$FOCUSED_ION: PRECURSOR_M/Z 314.9853
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1

PK$SPLASH: splash10-004i-2900000000-7db83ea06645d920fc36
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  86.9993 C4H4Cl+ 1 86.9996 -3.04
  90.0336 C6H4N+ 1 90.0338 -2.39
  92.0495 C6H6N+ 1 92.0495 0.37
  93.0573 C6H7N+ 1 93.0573 -0.44
  98.9996 C5H4Cl+ 1 98.9996 -0.45
  125.0025 C6H4ClN+ 2 125.0027 -1.51
  126.0104 C6H5ClN+ 2 126.0105 -0.74
  127.0182 C6H6ClN+ 2 127.0183 -0.62
  128.0261 C6H7ClN+ 2 128.0262 -0.34
  132.9607 C5H3Cl2+ 1 132.9606 0.29
  139.0058 C6H4ClN2+ 2 139.0058 -0.02
  154.0052 C7H5ClNO+ 2 154.0054 -1.09
  159.9715 C6H4Cl2N+ 2 159.9715 -0.51
  161.9872 C6H6Cl2N+ 2 161.9872 0.06
  172.9665 C9ClNO+ 2 172.9663 1.31
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  86.9993 2882.6 2
  90.0336 2997.9 2
  92.0495 7856 5
  93.0573 583813.5 429
  98.9996 32649.9 24
  125.0025 6928.4 5
  126.0104 227151.3 167
  127.0182 1358815.8 999
  128.0261 112857.9 82
  132.9607 25224.6 18
  139.0058 15909.5 11
  154.0052 4123.4 3
  159.9715 121893.5 89
  161.9872 65143.1 47
  172.9665 12291.5 9
//