ACCESSION: MSBNK-LCSB-LU018551
RECORD_TITLE: Flufenpyr-ethyl; LC-ESI-QFT; MS2; CE: 15; 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 185
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 4501
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4498
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
CH$NAME: Flufenpyr-ethyl
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13ClF4N2O4
CH$EXACT_MASS: 408.0500
CH$SMILES: CCOC(=O)COC1=CC(N2N=CC(=C(C)C2=O)C(F)(F)F)=C(F)C=C1Cl
CH$IUPAC: InChI=1S/C16H13ClF4N2O4/c1-3-26-14(24)7-27-13-5-12(11(18)4-10(13)17)23-15(25)8(2)9(6-22-23)16(19,20)21/h4-6H,3,7H2,1-2H3
CH$LINK: CAS
188489-07-8
CH$LINK: CHEBI
132056
CH$LINK: PUBCHEM
CID:3083546
CH$LINK: INCHIKEY
DNUAYCRATWAJQE-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
2340733
AC$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 15
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$CHROMATOGRAPHY: RETENTION_TIME 18.108 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 112.9856
MS$FOCUSED_ION: PRECURSOR_M/Z 407.0427
MS$FOCUSED_ION: PRECURSOR_TYPE [M-H]-
MS$FOCUSED_ION: PRECURSOR_INTENSITY 709633.125
MS$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$SPLASH: splash10-0a4i-0015900000-1c822b21f4142e8a5de9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
279.9857 C12H3ClF2N2O2- 7 279.9857 0.22
285.005 C12H5ClF3N2O- 10 285.0048 0.72
300.982 C14H3ClFN2O3- 4 300.9822 -0.62
313 C13H5ClF3N2O2- 8 312.9997 0.96
318.9931 C14H5ClFN2O4- 6 318.9927 1.28
320.988 C14H4ClF2N2O3- 3 320.9884 -1.1
330.0037 C10H7ClF4N2O4- 6 330.0036 0.4
340.9946 C14H5ClF3N2O3- 2 340.9946 0.01
347.0238 C16H9ClFN2O4- 3 347.024 -0.66
351.0597 C16H10F3N2O4- 1 351.0598 -0.34
361.0009 C14H6ClF4N2O3- 1 361.0009 0.01
387.0366 C16H11ClF3N2O4- 1 387.0365 0.37
407.0428 C16H12ClF4N2O4- 1 407.0427 0.08
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
279.9857 12806.6 40
285.005 43718.7 137
300.982 6973.6 21
313 16198.1 50
318.9931 4296.2 13
320.988 9356.9 29
330.0037 2223.8 6
340.9946 60499.2 190
347.0238 16563.9 52
351.0597 7047.4 22
361.0009 14497.1 45
387.0366 67853.6 213
407.0428 317841 999
//
