ACCESSION: MSBNK-Eawag-EA293107
RECORD_TITLE: Teflubenzuron; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 2931

CH$NAME: Teflubenzuron
CH$NAME: N-[(3,5-dichloro-2,4-difluoro-phenyl)carbamoyl]-2,6-difluoro-benzamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₆Cl₂F₄N₂O₂
CH$EXACT_MASS: 379.9742
CH$SMILES: Clc1cc(c(F)c(Cl)c1F)NC(=O)NC(=O)c2c(F)cccc2F
CH$IUPAC: InChI=1S/C14H6Cl2F4N2O2/c15-5-4-8(12(20)10(16)11(5)19)21-14(24)22-13(23)9-6(17)2-1-3-7(9)18/h1-4H,(H2,21,22,23,24)
CH$LINK: CAS 83121-18-0
CH$LINK: CHEBI 39387
CH$LINK: PUBCHEM CID:91734
CH$LINK: INCHIKEY CJDWRQLODFKPEL-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 82833
CH$LINK: COMPTOX DTXSID6042440

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 16.1 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 279.1597
MS$FOCUSED_ION: PRECURSOR_M/Z 380.9815
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0006-0900000000-115b6e902d1983a7f213
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  141.0144 C7H3F2O+ 2 141.0146 -1.54
  141.0259 C6H3F2N2+ 1 141.0259 0.35
  195.9602 C5H3Cl2FN2O+ 2 195.9601 0.32
PK$NUM_PEAK: 3
PK$PEAK: m/z int. rel.int.
  141.0144 47627.7 999
  141.0259 18373.2 385
  195.9602 2662.1 55
//