ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00123
RECORD_TITLE: Flucofuron; LC-ESI-ITFT; MS2; R=7500; [M-H]-
DATE: 2016.02.03 (Created 2014.06.25)
AUTHORS: AC Chiaia-Hernandez, EL Schymanski, P Kumar, J Hollender, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 Eawag, Duebendorf, Switzerland
PUBLICATION: Chiaia-Hernandez, A. C.; Schymanski, E. L.; Kumar, P.; Singer, H. P.; Hollender, J. Suspect and Nontarget Screening Approaches to Identify Organic Contaminant Records in Lake Sediments. Analytical and Bioanalytical Chemistry 2014, 406 (28), 7323–35. DOI:10.1007/s00216-014-8166-0
COMMENT: CONFIDENCE Identification confirmed with Reference Standard (Level 1)
COMMENT: Source 414_9616_msms.txt

CH$NAME: Flucofuron
CH$NAME: N,N'-Bis[4-chloro-3-(trifluoromethyl)phenyl]urea
CH$COMPOUND_CLASS: N/A; Environmental Compound
CH$FORMULA: C₁₅H₈Cl₂F₆N₂O
CH$EXACT_MASS: 415.99179
CH$SMILES: C1=CC(=C(C=C1NC(=O)NC2=CC(=C(C=C2)Cl)C(F)(F)F)C(F)(F)F)Cl
CH$IUPAC: InChI=1S/C15H8Cl2F6N2O/c16-11-3-1-7(5-9(11)14(18,19)20)24-13(26)25-8-2-4-12(17)10(6-8)15(21,22)23/h1-6H,(H2,24,25,26)
CH$LINK: INCHIKEY ABOVRDBEJDIBMZ-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 61106
CH$LINK: COMPTOX DTXSID50891521
CH$LINK: PUBCHEM CID:67788
SP$SAMPLE: LOCATION GAZ:00064374 GAZ:00062243
SP$SAMPLE: COMMENT Sediment samples collected from Lake Greifen (GAZ:00064374) and Lake Lugano (GAZ:00062243)

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 HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY scaled by m/z
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5/0 at 0-1 min, 90/10/0 at 1 min, 50/50/0 at 4 min, 0/100/0 at 18-22 min, 0/0/100 at 22.1-30 min, 95/5/0 at 30-38 min
AC$CHROMATOGRAPHY: FLOW_RATE 200-320 (0-1 min); 200 (1-38 min) ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 15.91 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT C isopropanol

MS$FOCUSED_ION: BASE_PEAK 414.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 414.9846
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-01ox-0900600000-f43945419a40c07ca54e
PK$NUM_PEAK: 2
PK$PEAK: m/z int. rel.int.
193.9988 482930.4 999
414.9843 335516.6 694
//