ACCESSION: MSBNK-Eawag-EA298810
RECORD_TITLE: Triclocarban; LC-ESI-ITFT; MS2; CE: 45%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 % (nominal)
AC$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$SPLASH: splash10-01t9-0900000000-7b86cd9e2961f81a1b27
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  93.0572 C6H7N+ 1 93.0573 -1.08
  126.0104 C6H5ClN+ 2 126.0105 -0.98
  127.0182 C6H6ClN+ 2 127.0183 -1.01
  128.026 C6H7ClN+ 2 128.0262 -1.2
  154.0053 C7H5ClNO+ 2 154.0054 -1.03
  159.9714 C6H4Cl2N+ 2 159.9715 -1.01
  161.987 C6H6Cl2N+ 2 161.9872 -1.24
  187.9662 C7H4Cl2NO+ 2 187.9664 -1.25
  314.9864 C13H10Cl3N2O+ 1 314.9853 3.29
PK$NUM_PEAK: 9
PK$PEAK: m/z int. rel.int.
  93.0572 137921.7 255
  126.0104 77621.9 143
  127.0182 470005.6 869
  128.026 473561.6 875
  154.0053 44837.4 82
  159.9714 45906.7 84
  161.987 540083.9 999
  187.9662 27637.5 51
  314.9864 38022.8 70
//