MassBank Record: SM880751



 Triclocarban; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]- 
Mass Spectrum
Chemical Structure


ACCESSION: SM880751
RECORD_TITLE: Triclocarban; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M-H]-
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8807

CH$NAME: Triclocarban CH$NAME: 1-(4-chlorophenyl)-3-(3,4-dichlorophenyl)urea CH$COMPOUND_CLASS: N/A; Environmental Standard CH$FORMULA: C13H9Cl3N2O CH$EXACT_MASS: 313.97805 CH$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: Q Exactive Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE NEGATIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 13.176 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 358.9763 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$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0a4i-0900000000-fc03d43145b4d7923be8 PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 123.9955 C9O- 2 123.9955 0.08 126.0112 C9H2O- 2 126.0111 0.91 159.9727 C6H4Cl2N- 2 159.9726 0.16 312.9709 C13H8Cl3N2O- 1 312.9708 0.54 PK$NUM_PEAK: 4 PK$PEAK: m/z int. rel.int. 123.9955 89544 13 126.0112 648563.1 97 159.9727 6672876 999 312.9709 230709.7 34 //