ACCESSION: EA070911
RECORD_TITLE: Flufenacet; LC-ESI-ITFT; MS2; 60%; R=15000; [M+H]+
DATE: 2012.11.21
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: http://massbank.ufz.de/MassBank/files/license.html
COPYRIGHT: Copyright (C) 2011 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$LINK: CHEMSPIDER 77944
AC$INSTRUMENT: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 60 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$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$DATA_PROCESSING: WHOLE RMassBank
PK$ANNOTATION: m/z num {formula mass error(ppm)}
  57.0698 1 C4H9+ 57.0699 -0.64
  97.0447 1 CH5F2N3+ 97.0446 0.88
  104.0493 1 C7H6N+ 104.0495 -1.98
  109.0447 1 C7H6F+ 109.0448 -0.87
  110.04 1 C3H10O2S+ 110.0396 3.34
  123.024 1 C2H3F2N3O+ 123.0239 0.74
  124.0556 1 C7H7FN+ 124.0557 -0.84
  125.0397 1 C7H6FO+ 125.0397 -0.24
  132.0441 1 C8H6NO+ 132.0444 -2.5
  134.04 1 C8H5FN+ 134.0401 -0.4
  135.0602 1 C4H7F2N3+ 135.0603 -0.33
  152.0505 1 C8H7FNO+ 152.0506 -0.52
  152.0869 1 C9H11FN+ 152.087 -0.62
  166.1024 1 C10H13FN+ 166.1027 -1.59
  194.1029 1 C8H13F3N2+ 194.1025 1.99
PK$NUM_PEAK: 15
PK$PEAK: m/z int. rel.int.
  57.0698 4612.1 5
  97.0447 71516.2 79
  104.0493 2265.1 2
  109.0447 215056.1 237
  110.04 6693 7
  123.024 19649.9 21
  124.0556 903274.3 999
  125.0397 6913.9 7
  132.0441 8946.6 9
  134.04 3918 4
  135.0602 3393.8 3
  152.0505 612047.8 676
  152.0869 165600.5 183
  166.1024 6058.9 6
  194.1029 2113.1 2
