ACCESSION: MSBNK-LCSB-LU019554
RECORD_TITLE: Lufenuron; LC-ESI-QFT; MS2; CE: 60; 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 4913
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4912
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 7793546.654297
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-0900000000-b9d67b34844a35d55dc8
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
74.0034 C5N- 1 74.0036 -2.72
93.0146 C6H2F- 2 93.0146 0.3
113.0208 C6H3F2- 3 113.0208 0.14
130.9926 C3F5- 6 130.9926 0.2
146.9876 C3F5O- 8 146.9875 0.48
165.9701 C7HClNO2- 6 165.9701 0.11
174.9597 C6H3Cl2NO- 8 174.9597 0.18
185.952 C7H2Cl2NO- 6 185.9519 0.78
199.955 C7H2Cl2N2O- 6 199.955 0.17
201.9469 C7H2Cl2NO2- 5 201.9468 0.45
201.968 C8ClF3N- 8 201.9677 1.79
203.9835 C8H2ClF3N- 13 203.9833 0.68
211.031 C4H5F6N2O- 7 211.0312 -0.72
216.9504 C8H2Cl2FNO- 9 216.9503 0.59
265.9394 C9HCl2F3NO- 8 265.9393 0.47
302.9979 C14H5ClFN2O3- 18 302.9978 0.2
PK$NUM_PEAK: 16
PK$PEAK: m/z int. rel.int.
74.0034 4376.4 3
93.0146 40177 33
113.0208 68318.3 56
130.9926 46615 38
146.9876 76565.2 63
165.9701 50931.2 42
174.9597 1203624.8 999
185.952 12095.6 10
199.955 43195.8 35
201.9469 77447.3 64
201.968 16657 13
203.9835 7768.7 6
211.031 3073.3 2
216.9504 3728.7 3
265.9394 5593.1 4
302.9979 6817.2 5
//
