ACCESSION: MSBNK-Eawag-EQ00330352
RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 30%; 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 30 % (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: splash10-00b9-0539000000-241df7eb2a4cc99050eb
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  113.0209 C6H3F2- 1 113.0208 0.97
  130.9927 C3F5- 1 130.9926 1.31
  146.9873 C3F5O- 2 146.9875 -0.91
  156.0266 C7H4F2NO- 2 156.0266 -0.27
  174.9596 C6H3Cl2NO- 4 174.9597 -0.64
  201.9468 C7H2Cl2NO2- 2 201.9468 0.09
  258.0001 C5H5ClF6N2O- 10 258 0.19
  265.9392 C9HCl2F3NO- 5 265.9393 -0.16
  285.9456 C9H2Cl2F4NO- 6 285.9455 0.28
  302.9978 C14H5ClFN2O3- 5 302.9978 -0.06
  325.9579 C9H4Cl2F6NO- 9 325.958 -0.07
  338.9743 C6H7Cl2F6N2O3- 6 338.9743 -0.14
PK$NUM_PEAK: 12
PK$PEAK: m/z int. rel.int.
  113.0209 191273.6 25
  130.9927 93517 12
  146.9873 440448.4 57
  156.0266 158514.5 20
  174.9596 6298494.5 824
  201.9468 3673966.2 480
  258.0001 315989.8 41
  265.9392 119253 15
  285.9456 567482.2 74
  302.9978 544163.8 71
  325.9579 7634437 999
  338.9743 2847957.2 372
//
