ACCESSION: MSBNK-Eawag_Additional_Specs-ETS00125
RECORD_TITLE: Lufenuron; LC-ESI-ITFT; MS2; HCD 15; 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 Reference Standard (Level 1)
COMMENT: Source lufenuron_28102013_11_HCD15.txt

CH$NAME: Lufenuron
CH$NAME: N-{[2,5-Dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl}-2,6-difluorobenzamide
CH$NAME: 1-(2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl)-3-(2,6-difluorobenzoyl)urea
CH$COMPOUND_CLASS: N/A; Environmental Compound
CH$FORMULA: C₁₇H₈Cl₂F₈N₂O₃
CH$EXACT_MASS: 403.84988
CH$SMILES: C1=CC(=C(C(=C1)F)C(=O)NC(=O)NC2=CC(=C(C=C2Cl)OC(C(C(F)(F)F)F)(F)F)Cl)F
CH$IUPAC: InChI=1S/C17H8Cl2F8N2O3/c18-6-5-11(32-17(26,27)14(22)16(23,24)25)7(19)4-10(6)28-15(31)29-13(30)12-8(20)2-1-3-9(12)21/h1-5,14H,(H2,28,29,30,31)
CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 64813
CH$LINK: COMPTOX DTXSID5034357
CH$LINK: PUBCHEM CID:71777

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$MASS_SPECTROMETRY: COLLISION_ENERGY 15
AC$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 15.81 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$FOCUSED_ION: BASE_PEAK 508.9704
MS$FOCUSED_ION: PRECURSOR_M/Z 508.9704
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$DATA_PROCESSING: WHOLE Manual Extraction

PK$SPLASH: splash10-0a4i-0001190000-6338ee07ca91a33540e9
PK$NUM_PEAK: 7
PK$PEAK: m/z int. rel.int.
  170.8421 5516.1 25
  293.0694 7357.4 34
  325.9548 7337.6 34
  338.9733 26133.8 119
  468.9534 4543.5 21
  488.9636 20053.7 92
  508.9704 218670.7 999
//