ACCESSION: MSBNK-LCSB-LU019552
RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 30; 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 4945
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4943
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 7521663.133789
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: splash10-00fr-0739000000-ceb5e3d09b9cb3cf536a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
113.0206 C6H3F2- 2 113.0208 -1.89
130.9927 C3F5- 6 130.9926 0.67
146.9873 C3F5O- 8 146.9875 -1.08
156.0269 C7H4F2NO- 6 156.0266 1.48
173.9518 C6H2Cl2NO- 6 173.9519 -0.8
174.9597 C6H3Cl2NO- 8 174.9597 -0.34
175.9675 C6H4Cl2NO- 8 175.9675 -0.23
201.9468 C7H2Cl2NO2- 5 201.9468 -0.01
249.9688 C9HClF4NO- 14 249.9688 0.06
258 C5H5ClF6N2O- 17 258 0.14
265.9394 C9HCl2F3NO- 8 265.9393 0.47
285.9456 C9H2Cl2F4NO- 10 285.9455 0.17
294.9611 C13H4Cl2FNO2- 18 294.9609 0.65
302.9978 C14H5ClFN2O3- 18 302.9978 -0.1
305.9517 C9H3Cl2F5NO- 12 305.9517 -0.18
325.9579 C9H4Cl2F6NO- 17 325.958 -0.3
338.9742 C6H7Cl2F6N2O3- 19 338.9743 -0.28
350.9533 C10H3Cl2F6N2O- 12 350.9532 0.37
408.9992 C16H3F8NO3- 4 408.9991 0.34
452.988 C17H5ClF7N2O3- 2 452.9882 -0.53
PK$NUM_PEAK: 20
PK$PEAK: m/z int. rel.int.
113.0206 21736.5 17
130.9927 15504.7 12
146.9873 41796.6 34
156.0269 13470.7 10
173.9518 9957.5 8
174.9597 1223854.6 999
175.9675 3783.4 3
201.9468 441867.9 360
249.9688 6214.1 5
258 35292.8 28
265.9394 22283.7 18
285.9456 108109.4 88
294.9611 7058.7 5
302.9978 63703 51
305.9517 108805.6 88
325.9579 1090708.5 890
338.9742 252758.5 206
350.9533 62940.5 51
408.9992 7095.7 5
452.988 11392.1 9
//
