ACCESSION: MSBNK-LCSB-LU018556
RECORD_TITLE: Flufenpyr-ethyl; LC-ESI-QFT; MS2; CE: 90; 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 4560
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4556
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 747964.5454102
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$SPLASH: splash10-000i-9400000000-9c6a3727add705eed442
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0192 C4H2N- 1 64.0193 -0.58
  65.9986 C3NO- 2 65.9985 0.31
  89.0146 C5HN2- 2 89.0145 0.54
  89.9987 C5NO- 3 89.9985 1.43
  94.9694 C5Cl- 2 94.9694 -0.47
  110.0046 C5HFNO- 4 110.0048 -1.19
  122.9642 C6ClO- 3 122.9643 -0.57
  137.0159 C6H2FN2O- 5 137.0157 1.37
  159.0174 C6H2F3N2- 6 159.0176 -0.98
  161.0147 C11HN2- 6 161.0145 1.39
  176.0204 C6H3F3N2O- 7 176.0203 0.79
  180.0152 C5H3F3N2O2- 8 180.0152 -0.29
  181.0207 C11H2FN2- 8 181.0207 -0.2
  207.0177 C6H8ClN2O4- 10 207.0178 -0.53
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  64.0192 2563.2 62
  65.9986 6434.5 155
  89.0146 41277.3 999
  89.9987 14912.5 360
  94.9694 4237.8 102
  110.0046 2666.5 64
  122.9642 2338 56
  137.0159 6330.2 153
  159.0174 2103.6 50
  161.0147 4481.9 108
  176.0204 3371.3 81
  180.0152 4080.1 98
  181.0207 5894.4 142
  207.0177 2634.5 63
//