ACCESSION: MSBNK-LCSB-LU019555
RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 75; R=17500; [M-H]-
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 195
COMMENT: DATASET 20200303_ENTACT_RP_MIX501
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 4941
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4937
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Lufenuron
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₇H₈Cl₂F₈N₂O₃
CH$EXACT_MASS: 509.9784
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$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 19.448 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 508.9711
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6342101.69043
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 2.99.2

PK$SPLASH: splash10-00di-2900000000-d4247926d6f56acec48b
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  73.0083 C6H- 1 73.0084 -0.68
  74.0036 C5N- 1 74.0036 -0.76
  93.0147 C6H2F- 2 93.0146 0.63
  103.0063 C6HNO- 4 103.0064 -0.98
  113.0209 C6H3F2- 3 113.0208 0.75
  130.9927 C3F5- 6 130.9926 0.78
  146.9876 C3F5O- 9 146.9875 0.59
  165.9701 C7HClNO2- 6 165.9701 0.02
  174.9598 C6H3Cl2NO- 8 174.9597 0.44
  185.9521 C7H2Cl2NO- 6 185.9519 1.19
  199.955 C7H2Cl2N2O- 6 199.955 0.09
  201.9468 C7H2Cl2NO2- 5 201.9468 0.07
  201.968 C8ClF3N- 9 201.9677 1.56
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  73.0083 6776.9 27
  74.0036 2683.3 10
  93.0147 95673.7 383
  103.0063 3958.9 15
  113.0209 42610.3 170
  130.9927 18669.1 74
  146.9876 59338.6 238
  165.9701 17049.2 68
  174.9598 248949.5 999
  185.9521 9226.3 37
  199.955 13647 54
  201.9468 6008.6 24
  201.968 10377.6 41
//