ACCESSION: MSBNK-CASMI_2016-SM880703
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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER
7266
CH$LINK: COMPTOX
DTXSID4026214
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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 13.114 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 267.1717
MS$FOCUSED_ION: PRECURSOR_M/Z 314.9853
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$SPLASH: splash10-03fr-1905000000-4bceb1887e15e32eea63
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.15
92.0494 C6H6N+ 1 92.0495 -1.15
93.0573 C6H7N+ 1 93.0573 -0.09
98.9996 C5H4Cl+ 1 98.9996 -0.41
126.0105 C6H5ClN+ 2 126.0105 -0.06
127.0183 C6H6ClN+ 2 127.0183 0
128.0261 C6H7ClN+ 2 128.0262 -0.12
132.9605 C5H3Cl2+ 1 132.9606 -1.08
154.0054 C7H5ClNO+ 2 154.0054 -0.32
159.9715 C6H4Cl2N+ 2 159.9715 -0.01
161.9871 C6H6Cl2N+ 2 161.9872 -0.25
187.9664 C7H4Cl2NO+ 2 187.9664 -0.17
314.9853 C13H10Cl3N2O+ 1 314.9853 -0.09
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
65.0387 33740.4 1
92.0494 34626.6 1
93.0573 8486202 276
98.9996 87584.5 2
126.0105 2661946.5 86
127.0183 17371686 565
128.0261 14351087 467
132.9605 71417.2 2
154.0054 1177073.4 38
159.9715 1472317.1 47
161.9871 14567645 474
187.9664 619110.6 20
314.9853 30669090 999
//
