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MassBank Record: MSBNK-Athens_Univ-AU380005

Flufenacet; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+

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

ACCESSION: MSBNK-Athens_Univ-AU380005
RECORD_TITLE: Flufenacet; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2015.12.08
AUTHORS: Nikiforos Alygizakis, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY-SA
COPYRIGHT: Copyright (C) 2015 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 3800

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$EXACT_MASS: 363.0664605
CH$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$LINK: CHEMSPIDER 77944
CH$LINK: COMPTOX DTXSID2032552

AC$INSTRUMENT: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.9 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate

MS$FOCUSED_ION: BASE_PEAK 364.0743
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.0.3

PK$SPLASH: splash10-0fk9-0900000000-819981e3840b19f890bc
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  109.0445 C2H5F2N3+ 4 109.0446 -0.62
  115.0544 C9H7+ 6 115.0542 1.83
  122.0398 C7H5FN+ 6 122.0401 -1.81
  123.0235 C2H3F2N3O+ 7 123.0239 -3.3
  124.0553 C4H12O2S+ 6 124.0553 0.59
  125.0393 C2H5F2N3O+ 8 125.0395 -1.54
  125.0585 C3[13]CH12O2S+ 1 125.0592 -5.35
  132.0441 C8H6NO+ 6 132.0444 -2.2
  133.0451 C9H6F+ 8 133.0448 2.22
  134.039 FH9N3O2S+ 9 134.0394 -3.08
  135.0469 FH10N3O2S+ 9 135.0472 -2.58
  135.0596 CH12FN2O2S+ 6 135.0598 -1.53
  136.055 FH11N3O2S+ 8 136.0551 -0.2
  137.0626 FH12N3O2S+ 9 137.0629 -2.27
  151.0425 C8H6FNO+ 7 151.0428 -2
  152.0502 C8H7FNO+ 7 152.0506 -2.82
  152.0866 C9H11FN+ 5 152.087 -2.72
  153.0532 C7[13]CH7FNO+ 1 153.0545 -8.64
  153.0893 C8[13]CH11FN+ 1 153.0909 -10.55
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  109.0445 2128 7
  115.0544 1444 5
  122.0398 1516 5
  123.0235 12600 45
  124.0553 277876 999
  125.0393 2944 10
  125.0585 17920 64
  132.0441 3084 11
  133.0451 1832 6
  134.039 5668 20
  135.0469 2340 8
  135.0596 1944 6
  136.055 3644 13
  137.0626 3392 12
  151.0425 2300 8
  152.0502 110528 397
  152.0866 40044 143
  153.0532 10168 36
  153.0893 3936 14
//

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