ACCESSION: MSBNK-LCSB-LU025504
RECORD_TITLE: Flufenacet; 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 255
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 9401
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9399
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]

CH$NAME: Flufenacet
CH$NAME: N-(4-fluorophenyl)-N-propan-2-yl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₃F₄N₃O₂S
CH$EXACT_MASS: 363.0665
CH$SMILES: CC(C)N(C(=O)COC1=NN=C(S1)C(F)(F)F)C1=CC=C(F)C=C1
CH$IUPAC: InChI=1S/C14H13F4N3O2S/c1-8(2)21(10-5-3-9(15)4-6-10)11(22)7-23-13-20-19-12(24-13)14(16,17)18/h3-6,8H,7H2,1-2H3
CH$LINK: CAS 142459-58-3
CH$LINK: CHEBI 81920
CH$LINK: KEGG C18731
CH$LINK: PUBCHEM CID:86429
CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77944

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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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 17.908 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 364.0737
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 3440947.8125
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$SPLASH: splash10-00di-0900000000-d73c75a29daa2aa8b739
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  97.0448 C6H6F+ 3 97.0448 0.45
  109.0449 C7H6F+ 3 109.0448 0.59
  115.0542 C9H7+ 5 115.0542 -0.36
  123.0241 C7H4FO+ 6 123.0241 0.05
  124.0558 C7H7FN+ 3 124.0557 0.59
  125.0397 C7H6FO+ 6 125.0397 -0.2
  128.062 C10H8+ 5 128.0621 -0.3
  129.9991 C4H3FN2S+ 4 129.9995 -3.79
  144.0808 C10H10N+ 3 144.0808 0.16
  152.0507 C8H7FNO+ 6 152.0506 0.39
  152.087 C9H11FN+ 4 152.087 0.23
  156.9982 C9H3NS+ 5 156.9981 0.65
  166.9655 CHF4NO2S+ 2 166.9659 -2.32
  175.956 C3F4O2S+ 1 175.955 5.73
  176.9602 C6F3OS+ 2 176.9616 -8.43
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  97.0448 31927.8 146
  109.0449 59051 271
  115.0542 2847.6 13
  123.0241 6912.1 31
  124.0558 217172.9 999
  125.0397 2335.9 10
  128.062 12022 55
  129.9991 2342.4 10
  144.0808 5145.2 23
  152.0507 71428.6 328
  152.087 23025.8 105
  156.9982 2089.3 9
  166.9655 2428.4 11
  175.956 19304.4 88
  176.9602 31260 143
//