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MassBank Record: MSBNK-LCSB-LU018553

Flufenpyr-ethyl; LC-ESI-QFT; MS2; CE: 45; R=17500; [M-H]-

Mass Spectrum
Chemical Structure
Generated by the Chemistry Development Kit (http://github.com/cdk)

ACCESSION: MSBNK-LCSB-LU018553
RECORD_TITLE: Flufenpyr-ethyl; LC-ESI-QFT; MS2; CE: 45; 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 4549
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 4546
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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$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 664038.796875
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$SPLASH: splash10-00dr-1491000000-04d0f98807ba158ffac1
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.9986 C3NO- 2 65.9985 0.42
  89.0146 C5HN2- 2 89.0145 0.37
  89.9987 C5NO- 3 89.9985 1.35
  110.0048 C5HFNO- 4 110.0048 0.34
  122.9642 C6ClO- 3 122.9643 -1.19
  137.0157 C6H2FN2O- 5 137.0157 0.36
  159.0177 C6H2F3N2- 7 159.0176 0.65
  166.978 C7H2ClNO2- 5 166.978 0.41
  176.0202 C6H3F3N2O- 8 176.0203 -0.34
  181.0212 C11H2FN2- 8 181.0207 2.67
  209.0158 C12H2FN2O- 10 209.0157 0.75
  209.976 C9H2ClFNO2- 6 209.9764 -1.58
  216.9969 C14FNO- 9 216.9969 -0.11
  229.0222 C12H3F2N2O- 11 229.0219 1.47
  231.9846 C11H2ClFN2O- 8 231.9845 0.29
  237.0106 C13H2FN2O2- 11 237.0106 0.14
  244.9923 C12H3ClFN2O- 9 244.9923 -0.18
  249.028 C12H4F3N2O- 13 249.0281 -0.36
  256.9918 C16FNO2- 10 256.9919 -0.2
  272.9875 C13H3ClFN2O2- 8 272.9873 0.98
  277.0233 C13H4F3N2O2- 11 277.023 0.81
  300.9823 C14H3ClFN2O3- 5 300.9822 0.29
  320.9882 C14H4ClF2N2O3- 4 320.9884 -0.62
  340.9943 C14H5ClF3N2O3- 2 340.9946 -0.88
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  65.9986 5410.3 183
  89.0146 4375.2 148
  89.9987 4612.5 156
  110.0048 6338.9 214
  122.9642 8515.6 288
  137.0157 19785.6 669
  159.0177 4222.9 142
  166.978 2499.6 84
  176.0202 11030 373
  181.0212 2352.2 79
  209.0158 6254.6 211
  209.976 7150.7 241
  216.9969 2789.6 94
  229.0222 2313.5 78
  231.9846 9558.4 323
  237.0106 13227 447
  244.9923 13778.9 466
  249.028 8121.6 274
  256.9918 1983.1 67
  272.9875 29532 999
  277.0233 4186 141
  300.9823 7679.6 259
  320.9882 3070.5 103
  340.9943 4514.6 152
//

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