ACCESSION: MSBNK-LCSB-LU040401
RECORD_TITLE: Pyraflufen-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 404
COMMENT: DATASET 20200303_ENTACT_RP_MIX505
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9709
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9708
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Pyraflufen-ethyl
CH$NAME: ethyl 2-[2-chloro-5-[4-chloro-5-(difluoromethoxy)-1-methylpyrazol-3-yl]-4-fluorophenoxy]acetate
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₅H₁₃Cl₂F₃N₂O₄
CH$EXACT_MASS: 412.0204
CH$SMILES: CCOC(=O)COC1=C(Cl)C=C(F)C(=C1)C1=NN(C)C(OC(F)F)=C1Cl
CH$IUPAC: InChI=1S/C15H13Cl2F3N2O4/c1-3-24-11(23)6-25-10-4-7(9(18)5-8(10)16)13-12(17)14(22(2)21-13)26-15(19)20/h4-5,15H,3,6H2,1-2H3
CH$LINK: CAS 129630-19-9
CH$LINK: CHEBI 81828
CH$LINK: KEGG C18554
CH$LINK: PUBCHEM CID:182951
CH$LINK: INCHIKEY APTZNLHMIGJTEW-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 159109

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 18.455 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol

MS$FOCUSED_ION: BASE_PEAK 79.0211
MS$FOCUSED_ION: PRECURSOR_M/Z 413.0277
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 6693126.125
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$SPLASH: splash10-03di-0002900000-5de67a5d4b652f4cf97d
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  304.022 C12H8ClF3N2O2+ 11 304.0221 -0.29
  338.9911 C12H8Cl2F3N2O2+ 6 338.9909 0.34
  357.0016 C12H10Cl2F3N2O3+ 4 357.0015 0.2
  366.9859 C13H8Cl2F3N2O3+ 1 366.9859 0.21
  367.0217 C14H12Cl2F3N2O2+ 2 367.0222 -1.48
  371.0177 C13H12Cl2F3N2O3+ 1 371.0172 1.56
  384.9966 C13H10Cl2F3N2O4+ 1 384.9964 0.45
  413.0279 C15H14Cl2F3N2O4+ 1 413.0277 0.46
PK$NUM_PEAK: 8
PK$PEAK: m/z int. rel.int.
  304.022 7341.9 1
  338.9911 711589.7 119
  357.0016 314697.5 52
  366.9859 27567.9 4
  367.0217 8120 1
  371.0177 25727.4 4
  384.9966 242692.2 40
  413.0279 5962619.5 999
//