ACCESSION: MSBNK-Eawag-EA070905
RECORD_TITLE: Flufenacet; LC-ESI-ITFT; MS2; CE: 60%; R=7500; [M+H]+
DATE: 2014.01.14
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2012 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 709

CH$NAME: Flufenacet
CH$NAME: N-(4-fluorophenyl)-N-isopropyl-2-[[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]oxy]acetamide
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C₁₄H₁₃F₄N₃O₂S
CH$EXACT_MASS: 363.0670
CH$SMILES: O=C(COc1nnc(s1)C(F)(F)F)N(c2ccc(F)cc2)C(C)C
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$LINK: PUBCHEM CID:86429
CH$LINK: INCHIKEY IANUJLZYFUDJIH-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER 77944
CH$LINK: COMPTOX DTXSID2032552

AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 7500
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.7 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid

MS$FOCUSED_ION: BASE_PEAK 386.0556
MS$FOCUSED_ION: PRECURSOR_M/Z 364.0737
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
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 1.3.1

PK$SPLASH: splash10-0fk9-0900000000-589745e46c04f7ce4148
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  96.0371 C6H5F+ 2 96.037 0.84
  97.0447 CH5F2N3+ 2 97.0446 0.57
  104.0494 C7H6N+ 1 104.0495 -1.21
  109.0447 C7H6F+ 2 109.0448 -0.69
  110.0399 C3H10O2S+ 2 110.0396 2.34
  112.056 C6H7FN+ 1 112.0557 3
  123.0239 C2H3F2N3O+ 2 123.0239 0.65
  124.0556 C7H7FN+ 2 124.0557 -0.76
  125.0394 C2H5F2N3O+ 2 125.0395 -0.88
  132.0443 C8H6NO+ 1 132.0444 -0.99
  134.04 C8H5FN+ 3 134.0401 -0.1
  152.0506 C8H7FNO+ 1 152.0506 -0.25
  152.0869 C9H11FN+ 1 152.087 -0.68
  160.0499 C8H7F3+ 4 160.0494 3.02
  166.1024 C10H13FN+ 1 166.1027 -1.35
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  96.0371 3122.5 2
  97.0447 107067.5 84
  104.0494 5065.3 4
  109.0447 332009.9 262
  110.0399 12975.1 10
  112.056 6304.3 4
  123.0239 28317.1 22
  124.0556 1263780.9 999
  125.0394 9085.3 7
  132.0443 11546.3 9
  134.04 7277.5 5
  152.0506 853168 674
  152.0869 235495.1 186
  160.0499 4176 3
  166.1024 8704.8 6
//