ACCESSION: MSBNK-LCSB-LU019553
RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 45; 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 4954
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4953
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 7056694.215332
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-0910000000-0ab794b1129b1a578cb5
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
93.0146 C6H2F- 2 93.0146 -0.44
113.0208 C6H3F2- 3 113.0208 0.14
130.9925 C3F5- 6 130.9926 -0.27
146.9875 C3F5O- 8 146.9875 -0.14
165.9701 C7HClNO2- 6 165.9701 0.11
173.952 C6H2Cl2NO- 6 173.9519 0.69
174.9597 C6H3Cl2NO- 8 174.9597 -0.17
175.9675 C6H4Cl2NO- 8 175.9675 -0.23
185.952 C7H2Cl2NO- 6 185.9519 0.37
199.955 C7H2Cl2N2O- 6 199.955 0.32
201.9469 C7H2Cl2NO2- 5 201.9468 0.3
203.9835 C8H2ClF3N- 13 203.9833 0.97
216.9504 C8H2Cl2FNO- 9 216.9503 0.31
249.9689 C9HClF4NO- 14 249.9688 0.31
257.9999 C5H5ClF6N2O- 17 258 -0.57
265.9393 C9HCl2F3NO- 9 265.9393 0.01
285.9456 C9H2Cl2F4NO- 10 285.9455 0.17
294.961 C13H4Cl2FNO2- 19 294.9609 0.44
302.998 C14H5ClFN2O3- 18 302.9978 0.5
305.9517 C9H3Cl2F5NO- 12 305.9517 -0.08
338.9744 C6H7Cl2F6N2O3- 19 338.9743 0.08
350.953 C10H3Cl2F6N2O- 12 350.9532 -0.59
PK$NUM_PEAK: 22
PK$PEAK: m/z int. rel.int.
93.0146 15213.6 6
113.0208 55774.6 22
130.9925 57834.1 23
146.9875 74829 30
165.9701 28763.6 11
173.952 8321.3 3
174.9597 2457461 999
175.9675 4219.6 1
185.952 7529.4 3
199.955 53459.7 21
201.9469 279980.5 113
203.9835 9504.5 3
216.9504 2932.1 1
249.9689 7063.5 2
257.9999 16722.6 6
265.9393 42802.1 17
285.9456 49191.5 19
294.961 10834.9 4
302.998 52891.2 21
305.9517 17794.6 7
338.9744 41928.7 17
350.953 5434.3 2
//
