ACCESSION: MSBNK-LCSB-LU025502
RECORD_TITLE: Flufenacet; LC-ESI-QFT; MS2; CE: 30; 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 9386
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9384
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 4454695.4375
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$SPLASH: splash10-0udi-0900000000-62f40936bf78aa66b05a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  57.07 C4H9+ 1 57.0699 2.21
  109.045 C7H6F+ 3 109.0448 1.85
  124.0559 C7H7FN+ 3 124.0557 1.26
  129.0701 C10H9+ 5 129.0699 1.73
  143.0858 C11H11+ 6 143.0855 1.83
  144.0808 C10H10N+ 3 144.0808 -0.16
  152.0507 C8H7FNO+ 6 152.0506 0.79
  152.0871 C9H11FN+ 4 152.087 0.53
  166.1028 C10H13FN+ 2 166.1027 0.91
  172.0756 C11H10NO+ 4 172.0757 -0.79
  175.9562 C3F4O2S+ 1 175.955 7.03
  194.0979 C11H13FNO+ 3 194.0976 1.79
  346.0384 C14H10F4N2O2S+ 1 346.0394 -2.78
PK$NUM_PEAK: 13
PK$PEAK: m/z int. rel.int.
  57.07 2739 9
  109.045 16777.1 57
  124.0559 40986.8 140
  129.0701 1874.8 6
  143.0858 8075.4 27
  144.0808 5234.3 17
  152.0507 291537.9 999
  152.0871 24554.3 84
  166.1028 3987.2 13
  172.0756 7119.3 24
  175.9562 9439.7 32
  194.0979 26329.5 90
  346.0384 13472.5 46
//