ACCESSION: MSBNK-LCSB-LU018554
RECORD_TITLE: Flufenpyr-ethyl; 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 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 4508
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4505
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 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 719884.7167969
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$SPLASH: splash10-000i-4950000000-c6d38eae4b73e36a00c7
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  64.0194 C4H2N- 1 64.0193 2.16
  65.9986 C3NO- 2 65.9985 1.7
  89.0145 C5HN2- 2 89.0145 0.03
  89.9987 C5NO- 3 89.9985 1.52
  110.0048 C5HFNO- 4 110.0048 -0.08
  122.9644 C6ClO- 3 122.9643 0.79
  137.0157 C6H2FN2O- 5 137.0157 0.36
  159.0172 C6H2F3N2- 7 159.0176 -2.33
  161.0148 C11HN2- 6 161.0145 1.96
  166.9777 C7H2ClNO2- 5 166.978 -1.69
  176.0204 C6H3F3N2O- 7 176.0203 0.79
  181.0208 C11H2FN2- 7 181.0207 0.31
  207.0181 C6H8ClN2O4- 10 207.0178 1.46
  209.0157 C12H2FN2O- 10 209.0157 0.31
  209.9765 C9H2ClFNO2- 6 209.9764 0.89
  216.9969 C14FNO- 9 216.9969 -0.11
  229.0219 C12H3F2N2O- 11 229.0219 0.2
  231.9847 C11H2ClFN2O- 8 231.9845 0.82
  237.0107 C13H2FN2O2- 11 237.0106 0.4
  244.9925 C12H3ClFN2O- 9 244.9923 0.63
  249.0281 C12H4F3N2O- 12 249.0281 0.01
PK$NUM_PEAK: 21
PK$PEAK: m/z int. rel.int.
  64.0194 3408.8 153
  65.9986 5744.3 258
  89.0145 21151.2 953
  89.9987 9854.1 444
  110.0048 9520.2 429
  122.9644 10840 488
  137.0157 22159 999
  159.0172 5230.1 235
  161.0148 2713.6 122
  166.9777 2026.9 91
  176.0204 19873.7 895
  181.0208 5926.6 267
  207.0181 4911.2 221
  209.0157 9178.1 413
  209.9765 5301.9 239
  216.9969 2492.9 112
  229.0219 2506.7 113
  231.9847 7573.7 341
  237.0107 8646.2 389
  244.9925 7402.5 333
  249.0281 2876.9 129
//