ACCESSION: EA070912
RECORD_TITLE: Flufenacet; LC-ESI-ITFT; MS2; 75%; 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 75 % (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)}
  77.0385 1 C6H5+ 77.0386 -0.73
  83.0289 1 F2H3N3+ 83.029 -0.66
  95.0487 1 CH6FN3O+ 95.0489 -2.65
  96.0368 1 CH4F2N3+ 96.0368 0.52
  97.0447 1 CH5F2N3+ 97.0446 0.88
  104.0493 1 C7H6N+ 104.0495 -1.5
  109.0447 1 C2H5F2N3+ 109.0446 0.78
  110.0399 1 C3H10O2S+ 110.0396 2.44
  111.048 1 C6H6FN+ 111.0479 0.91
  112.0555 1 C6H7FN+ 112.0557 -1.55
  115.0542 1 C9H7+ 115.0542 0.12
  123.0239 1 C2H3F2N3O+ 123.0239 0.25
  123.0351 1 C6H4FN2+ 123.0353 -1.81
  124.0556 1 C7H7FN+ 124.0557 -1.16
  125.0394 1 C2H5F2N3O+ 125.0395 -0.88
  132.0442 1 C8H6NO+ 132.0444 -1.59
  133.0446 1 C9H6F+ 133.0448 -1.16
  135.0478 1 C8H6FN+ 135.0479 -0.81
  135.0603 1 C4H7F2N3+ 135.0603 0.33
  136.0556 1 C8H7FN+ 136.0557 -0.91
  137.0633 1 C8H8FN+ 137.0635 -1.38
  147.0386 1 C5H8FN2S+ 147.0387 -0.43
  151.0429 1 C8H6FNO+ 151.0428 1.04
  152.0504 1 C8H7FNO+ 152.0506 -1.24
  152.0868 1 C9H11FN+ 152.087 -1.14
  160.0497 1 C8H7F3+ 160.0494 1.65
  194.1022 1 C8H13F3N2+ 194.1025 -1.93
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  77.0385 9359.3 11
  83.0289 2980.6 3
  95.0487 2243.4 2
  96.0368 9000.6 11
  97.0447 172675.6 212
  104.0493 15911.8 19
  109.0447 210910.5 259
  110.0399 15950.1 19
  111.048 2945.5 3
  112.0555 5363 6
  115.0542 4159.8 5
  123.0239 50000.5 61
  123.0351 7856.4 9
  124.0556 813055.4 999
  125.0394 9612.3 11
  132.0442 7428.4 9
  133.0446 3411.2 4
  135.0478 2361 2
  135.0603 4759.1 5
  136.0556 5442.8 6
  137.0633 8914.4 10
  147.0386 1838 2
  151.0429 5449.9 6
  152.0504 184350.8 226
  152.0868 76846 94
  160.0497 3129.8 3
  194.1022 4075.1 5
