ACCESSION: MSBNK-Eawag-EQ00330353
RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 45%; R=15000; [M-H]-
DATE: 2024.06.14
AUTHORS: F. Jud [dtc], K. Arturi [dtc], J. Hollender [dtc], A. Dax [com]
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) Eawag 2024
COMMENT: CONFIDENCE standard compound
COMMENT: UCHEM_ID 3303
CH$NAME: Lufenuron
CH$NAME: N-[[2,5-dichloro-4-(1,1,2,3,3,3-hexafluoropropoxy)phenyl]carbamoyl]-2,6-difluorobenzamide
CH$COMPOUND_CLASS: N/A
CH$FORMULA: C17H8Cl2F8N2O3
CH$EXACT_MASS: 509.9784232
CH$SMILES: FC(C(F)(F)F)C(F)(F)OC1=CC(Cl)=C(NC(=O)NC(=O)C2=C(F)C=CC=C2F)C=C1Cl
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: CAS 103055-07-8
CH$LINK: CHEBI 39384
CH$LINK: KEGG C18434
CH$LINK: PUBCHEM CID:71777
CH$LINK: INCHIKEY PWPJGUXAGUPAHP-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 64813
AC$INSTRUMENT: Q Exactive Plus
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$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 45 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-535
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 14.428 min
MS$FOCUSED_ION: BASE_PEAK 508.9711
MS$FOCUSED_ION: PRECURSOR_M/Z 508.9711
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 76799531.46
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.15.1.1
PK$SPLASH: splash10-00di-0910000000-4ce1529ab645e78de1cf
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0209 C6H3F2- 1 113.0208 0.84
  130.9924 C3F5- 1 130.9926 -1.49
  146.9875 C3F5O- 3 146.9875 0.23
  165.97 C7HClNO2- 2 165.9701 -0.55
  174.9597 C6H3Cl2NO- 4 174.9597 -0.29
  199.955 C7H2Cl2N2O- 3 199.955 0.34
  201.9468 C7H2Cl2NO2- 2 201.9468 0.09
  258 C5H5ClF6N2O- 10 258 0.07
  265.9396 C9HCl2F3NO- 3 265.9393 1.11
  285.9455 C9H2Cl2F4NO- 6 285.9455 0.07
  302.9978 C14H5ClFN2O3- 5 302.9978 0.04
  338.9743 C6H7Cl2F6N2O3- 6 338.9743 -0.05
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  113.0209 626254.4 42
  130.9924 318320.9 21
  146.9875 591524 40
  165.97 325650.3 22
  174.9597 14586093 999
  199.955 645663.4 44
  201.9468 2830556.8 193
  258 244499.3 16
  265.9396 270337.7 18
  285.9455 299785.5 20
  302.9978 832197.6 56
  338.9743 660630.4 45
//
