ACCESSION: MSBNK-Eawag-EA298805
RECORD_TITLE: Triclocarban; LC-ESI-ITFT; MS2; CE: 60%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$SPLASH: splash10-004i-1900000000-3c0b2116f600b5e42772
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0573 C6H7N+ 1 93.0573 -0.44
  98.9996 C5H4Cl+ 1 98.9996 0.16
  126.0104 C6H5ClN+ 2 126.0105 -0.5
  127.0183 C6H6ClN+ 2 127.0183 -0.46
  128.0261 C6H7ClN+ 2 128.0262 -0.57
  139.0056 C6H4ClN2+ 2 139.0058 -1.31
  154.0053 C7H5ClNO+ 2 154.0054 -1.03
  159.9715 C6H4Cl2N+ 2 159.9715 -0.19
  161.9871 C6H6Cl2N+ 2 161.9872 -0.69
  172.9656 C9ClNO+ 1 172.9663 -3.95
  187.9662 C7H4Cl2NO+ 2 187.9664 -1.2
PK$NUM_PEAK: 11
PK$PEAK: m/z int. rel.int.
  93.0573 571337.9 400
  98.9996 9137.6 6
  126.0104 250365.8 175
  127.0183 1426779.6 999
  128.0261 413913.6 289
  139.0056 4343.7 3
  154.0053 32986.1 23
  159.9715 148464.8 103
  161.9871 332270.7 232
  172.9656 2795.8 1
  187.9662 15674.1 10
//