MassBank Record: SM839603



 Flufenacet; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+ 
Mass Spectrum
Chemical Structure

ACCESSION: SM839603
RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, EL et al. Critical Assessment of Small Molecule Identification 2016 - Automated Methods. Submitted.
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8396

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$EXACT_MASS: 363.06646 CH$SMILES: CC(C)N(C(=O)COc1nnc(s1)C(F)(F)F)c1ccc(F)cc1 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 Plus Orbitrap Thermo Scientific AC$INSTRUMENT_TYPE: LC-ESI-QFT AC$MASS_SPECTROMETRY: MS_TYPE MS2 AC$MASS_SPECTROMETRY: IONIZATION ESI AC$MASS_SPECTROMETRY: ION_MODE POSITIVE AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD AC$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal) AC$MASS_SPECTROMETRY: RESOLUTION 35000 AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min AC$CHROMATOGRAPHY: RETENTION_TIME 11.903 min AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 284.141 MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737 MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+ MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1 MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0udl-0900000000-aafdc09f9e41a36f259c PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm) 57.0701 C4H9+ 1 57.0699 3.28 83.0292 C5H4F+ 2 83.0292 0.4 97.0448 C6H6F+ 2 97.0448 0.31 104.0496 C7H6N+ 1 104.0495 0.95 109.0448 C7H6F+ 2 109.0448 0.39 110.0401 C6H5FN+ 2 110.0401 0.15 112.0557 C6H7FN+ 2 112.0557 0.09 123.0241 C7H4FO+ 2 123.0241 -0.08 124.0557 C7H7FN+ 2 124.0557 0.32 125.0396 C2H5F2N3O+ 2 125.0395 0.43 132.0443 C8H6NO+ 1 132.0444 -0.49 135.0604 C9H8F+ 3 135.0605 -0.56 137.0637 C8H8FN+ 2 137.0635 1.42 138.0349 C7H5FNO+ 1 138.035 -0.56 152.0507 C8H7FNO+ 1 152.0506 0.33 152.087 C9H11FN+ 1 152.087 0.18 166.1027 C10H13FN+ 1 166.1027 0.28 194.0977 C11H13FNO+ 1 194.0976 0.55 210.9786 C5H2F3N2O2S+ 1 210.9784 0.91 364.0739 C14H14F4N3O2S+ 1 364.0737 0.56 PK$NUM_PEAK: 20 PK$PEAK: m/z int. rel.int. 57.0701 573053 8 83.0292 116552.5 1 97.0448 2555368 38 104.0496 110280.7 1 109.0448 9990032 149 110.0401 208803 3 112.0557 151768.4 2 123.0241 600484.9 8 124.0557 33464464 501 125.0396 213499.9 3 132.0443 296292.4 4 135.0604 111853.5 1 137.0637 127914 1 138.0349 145930.5 2 152.0507 66704092 999 152.087 9286693 139 166.1027 1030232.8 15 194.0977 38023692 569 210.9786 109396.2 1 364.0739 1942412.5 29 //