ACCESSION: EA070913
RECORD_TITLE: Flufenacet; LC-ESI-ITFT; MS2; 90%; R=30000; [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 90 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 30000
AC$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)}
  71.0291 1 C4H4F+ 71.0292 -1.33
  77.0385 1 C6H5+ 77.0386 -0.73
  83.0291 1 C5H4F+ 83.0292 -0.78
  95.049 1 CH6FN3O+ 95.0489 1.04
  96.0369 1 CH4F2N3+ 96.0368 0.94
  97.0447 1 C6H6F+ 97.0448 -0.57
  104.0494 1 C7H6N+ 104.0495 -1.21
  105.0446 1 C6H5N2+ 105.0447 -1.28
  107.029 1 C2H3F2N3+ 107.029 0.51
  109.0447 1 C7H6F+ 109.0448 -0.69
  110.0399 1 C3H10O2S+ 110.0396 2.8
  111.0479 1 C6H6FN+ 111.0479 -0.08
  112.0555 1 C6H7FN+ 112.0557 -1.37
  114.0349 1 C5H5FNO+ 114.035 -0.42
  115.0541 1 C4H6FN3+ 115.054 0.2
  123.024 1 C7H4FO+ 123.0241 -0.73
  123.0352 1 C6H4FN2+ 123.0353 -1
  124.0556 1 C7H7FN+ 124.0557 -0.84
  125.0397 1 C7H6FO+ 125.0397 -0.32
  132.0444 1 C8H6NO+ 132.0444 -0.3
  133.0447 1 C9H6F+ 133.0448 -0.64
  134.0399 1 C8H5FN+ 134.0401 -1.22
  135.0477 1 C8H6FN+ 135.0479 -1.1
  135.0604 1 C9H8F+ 135.0605 -0.55
  136.0555 1 C8H7FN+ 136.0557 -1.2
  137.0634 1 C8H8FN+ 137.0635 -0.79
  147.0389 1 C5H8FN2S+ 147.0387 1.67
  151.0426 1 C8H6FNO+ 151.0428 -1.28
  152.0505 1 C8H7FNO+ 152.0506 -1.11
  152.0869 1 C9H11FN+ 152.087 -0.88
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
  71.0291 1516.1 3
  77.0385 24618 52
  83.0291 18196.9 38
  95.049 2786.5 5
  96.0369 21961.1 46
  97.0447 201144 425
  104.0494 24078.5 50
  105.0446 6957.5 14
  107.029 7590.5 16
  109.0447 159649.6 338
  110.0399 11512 24
  111.0479 2444.2 5
  112.0555 4772.2 10
  114.0349 2748.5 5
  115.0541 6049.1 12
  123.024 55265.2 117
  123.0352 27138.7 57
  124.0556 471830.5 999
  125.0397 2882.5 6
  132.0444 4462.2 9
  133.0447 2249.3 4
  134.0399 14928.9 31
  135.0477 7906.7 16
  135.0604 1790.8 3
  136.0555 10189 21
  137.0634 5493.5 11
  147.0389 1408.4 2
  151.0426 5300.7 11
  152.0505 39910.9 84
  152.0869 24474.3 51
