ACCESSION: MSBNK-LCSB-LU018501
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 9405
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9404
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: 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 POSITIVE
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 18.118 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 409.0573
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 9593270.25
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$SPLASH: splash10-0a4i-0005900000-06cb75de12b4af1e91da
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  59.0492 C3H7O+ 2 59.0491 0.25
  307.0258 C12H8ClF4N2O+ 8 307.0256 0.77
  335.0205 C13H8ClF4N2O2+ 6 335.0205 0.03
  353.0312 C13H10ClF4N2O3+ 4 353.0311 0.27
  363.0152 C14H8ClF4N2O3+ 1 363.0154 -0.54
  363.0517 C15H12ClF4N2O2+ 2 363.0518 -0.31
  367.0472 C14H12ClF4N2O3+ 1 367.0467 1.42
  381.0261 C14H10ClF4N2O4+ 1 381.026 0.27
  381.0614 C15H14ClF4N2O3+ 1 381.0624 -2.64
  409.0574 C16H14ClF4N2O4+ 1 409.0573 0.36
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  59.0492 21803.8 2
  307.0258 9151.2 1
  335.0205 1085576.1 140
  353.0312 1198551.1 154
  363.0152 66523.8 8
  363.0517 68563.7 8
  367.0472 11370.3 1
  381.0261 1682320.9 217
  381.0614 412921.2 53
  409.0574 7732723.5 999
//