ACCESSION: MSBNK-Eawag-EQ00330308
RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 150%; 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$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 150 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-540
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 14.447 min
MS$FOCUSED_ION: BASE_PEAK 164.9846
MS$FOCUSED_ION: PRECURSOR_M/Z 510.9857
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 22367248.74
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: splash10-03di-9200000000-134797695c63f8c9ba69
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0136 C3H2F+ 1 57.0135 1
  61.0073 C5H+ 1 61.0073 0.11
  62.0151 C5H2+ 1 62.0151 0.24
  63.0229 C5H3+ 1 63.0229 0.07
  68.9946 CF3+ 1 68.9947 -0.31
  74.0151 C6H2+ 1 74.0151 -0.2
  75.0229 C6H3+ 1 75.0229 -0.28
  92.0057 C6HF+ 1 92.0057 0.73
  93.0136 C6H2F+ 1 93.0135 0.52
  99.0104 C7HN+ 1 99.0104 0.09
  100.0182 C7H2N+ 1 100.0182 0.06
  111.0241 C6H4FO+ 2 111.0241 0.29
  113.0197 C6H3F2+ 1 113.0197 0.09
  131.0303 C6H5F2O+ 2 131.0303 -0.13
  141.0143 C7H3F2O+ 1 141.0146 -2.32
  141.0254 C6H3F2N2+ 1 141.0259 -3.53
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
  57.0136 154660.7 20
  61.0073 248474.5 32
  62.0151 995603 131
  63.0229 7581300 999
  68.9946 93427.1 12
  74.0151 602892.9 79
  75.0229 140874.9 18
  92.0057 117698.5 15
  93.0136 949508.3 125
  99.0104 307906.3 40
  100.0182 702809.1 92
  111.0241 133073.5 17
  113.0197 550854.4 72
  131.0303 175532.9 23
  141.0143 179946.1 23
  141.0254 899564.8 118
//
