ACCESSION: MSBNK-Eawag-EA298813
RECORD_TITLE: Triclocarban; LC-ESI-ITFT; MS2; CE: 90%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
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$SPLASH: splash10-004i-3900000000-cfc10b9b7896ba4ea874
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0385 C5H5+ 1 65.0386 -1.18
  86.9997 C4H4Cl+ 1 86.9996 0.87
  90.0338 C6H4N+ 1 90.0338 -0.62
  91.0417 C6H5N+ 1 91.0417 1.09
  92.0494 C6H6N+ 1 92.0495 -0.39
  93.0572 C6H7N+ 1 93.0573 -1.19
  98.9995 C5H4Cl+ 1 98.9996 -1.05
  100.0073 C5H5Cl+ 1 100.0074 -1.59
  123.9947 C9O+ 2 123.9944 3.1
  125.0026 C6H4ClN+ 2 125.0027 -0.79
  126.0104 C6H5ClN+ 2 126.0105 -1.06
  127.0182 C6H6ClN+ 2 127.0183 -1.01
  132.9605 C5H3Cl2+ 1 132.9606 -0.99
  139.0057 C6H4ClN2+ 2 139.0058 -0.74
  159.9713 C6H4Cl2N+ 2 159.9715 -1.32
  172.9668 C9ClNO+ 2 172.9663 3.16
  314.9862 C13H10Cl3N2O+ 1 314.9853 2.72
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  65.0385 1962.4 3
  86.9997 2072.8 3
  90.0338 1981.6 3
  91.0417 2166.2 4
  92.0494 5525.1 10
  93.0572 219903.4 421
  98.9995 23130.6 44
  100.0073 6228.2 11
  123.9947 1812.6 3
  125.0026 11291 21
  126.0104 61547.6 117
  127.0182 521796.5 999
  132.9605 24270.8 46
  139.0057 9154.6 17
  159.9713 26849.3 51
  172.9668 5039.7 9
  314.9862 2172.9 4
//