MassBank Record: UF418754



 Triclocarban; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]- 
Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk) \n

ACCESSION: UF418754
RECORD_TITLE: Triclocarban; LC-ESI-ITFT; MS2; CE: 55; R=15000; [M-H]-
DATE: 2017.01.05
AUTHORS: Schulze T, Krauss M, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ GmbH, Leipzig, Germany
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2017
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 4187

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: ClC1=CC=C(NC(=O)NC2=CC=C(Cl)C(Cl)=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$LINK: CHEMSPIDER 7266
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-ITFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID AC$MASS_SPECTROMETRY: COLLISION_ENERGY 55 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 15000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Core-Shell C18 2.6 um, 3.0 x 100 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 80/20 at 3.2 min, 5/95 at 17.8 min, 5/95 at 37.8 min, 90/10 at 37.9 min, 90/10 at 47 min AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 26.892 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 112.9857 MS$FOCUSED_ION: PRECURSOR_M/Z 312.9708 MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]- MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.2.1
PK$SPLASH: splash10-0a4i-0900000000-1e1a66cc3faa0105ec7f PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 159.9727 C6H4Cl2N- 2 159.9726 0.23 PK$NUM_PEAK: 1 PK$PEAK: m/z int. rel.int. 159.9727 594633.2 999 //