ACCESSION: MSBNK-CASMI_2016-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, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
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$LINK: CHEMSPIDER 77944
CH$LINK: COMPTOX DTXSID2032552

AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 35 (nominal)
AC$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
//