ACCESSION: MSBNK-Eawag-EQ00330307
RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 120%; 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 120 % (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: splash10-03dl-7900000000-e1fcecb2e7045a5370d3
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.0136 C3H2F+ 1 57.0135 1
  61.0073 C5H+ 1 61.0073 0.23
  62.0151 C5H2+ 1 62.0151 -0.07
  63.0229 C5H3+ 1 63.0229 -0.11
  68.9947 CF3+ 1 68.9947 0.68
  74.0151 C6H2+ 1 74.0151 -0.51
  75.0228 C6H3+ 1 75.0229 -1.09
  93.0135 C6H2F+ 1 93.0135 0.36
  97.0084 C5H2FO+ 1 97.0084 -0.25
  99.0104 C7HN+ 1 99.0104 0.17
  100.0182 C7H2N+ 1 100.0182 -0.17
  111.0241 C6H4FO+ 2 111.0241 0.29
  113.0197 C6H3F2+ 1 113.0197 -0.05
  131.0303 C6H5F2O+ 2 131.0303 0.34
  141.0147 C7H3F2O+ 2 141.0146 0.06
  141.0259 C6H3F2N2+ 1 141.0259 -0.07
  148.0305 C4H5F5+ 2 148.0306 -0.74
PK$NUM_PEAK: 17
PK$PEAK: m/z int. rel.int.
  57.0136 68621.5 13
  61.0073 84815.4 16
  62.0151 337228.2 64
  63.0229 5214360 999
  68.9947 82147.2 15
  74.0151 142413.3 27
  75.0228 77969.9 14
  93.0135 549908.2 105
  97.0084 97710.1 18
  99.0104 85173.9 16
  100.0182 627312.4 120
  111.0241 497472 95
  113.0197 1100535.1 210
  131.0303 590712.2 113
  141.0147 1879327 360
  141.0259 3199922.8 613
  148.0305 191601.4 36
//
