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MassBank Record: MSBNK-Eawag-EA070907

Flufenacet; LC-ESI-ITFT; MS2; CE: 90%; R=7500; [M+H]+

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

ACCESSION: MSBNK-Eawag-EA070907
RECORD_TITLE: Flufenacet; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-00di-2900000000-b1a757609f4c2627a1d9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  71.029 C4H4F+ 1 71.0292 -2.74
  77.0386 C6H5+ 2 77.0386 -0.22
  83.0291 C5H4F+ 2 83.0292 -0.9
  96.0369 C6H5F+ 2 96.037 -0.73
  97.0447 C6H6F+ 2 97.0448 -0.57
  104.0494 C7H6N+ 1 104.0495 -0.63
  105.0445 C6H5N2+ 1 105.0447 -1.85
  107.029 C2H3F2N3+ 2 107.029 0.61
  109.0448 C7H6F+ 2 109.0448 -0.41
  110.04 C3H10O2S+ 2 110.0396 3.25
  111.048 C6H6FN+ 2 111.0479 0.91
  112.0557 C6H7FN+ 2 112.0557 -0.12
  114.0345 C5H5FNO+ 1 114.035 -4.02
  115.0542 C9H7+ 2 115.0542 -0.49
  123.024 C7H4FO+ 2 123.0241 -0.48
  123.0352 C6H4FN2+ 2 123.0353 -0.75
  124.0556 C7H7FN+ 2 124.0557 -0.6
  125.0394 C2H5F2N3O+ 2 125.0395 -0.88
  132.0446 C8H6NO+ 1 132.0444 1.36
  133.0453 C9H6F+ 2 133.0448 3.57
  134.04 C8H5FN+ 3 134.0401 -0.7
  135.0479 C8H6FN+ 2 135.0479 0.38
  136.0556 C8H7FN+ 3 136.0557 -0.91
  137.0633 C8H8FN+ 3 137.0635 -1.6
  151.0421 C8H6FNO+ 2 151.0428 -4.46
  152.0505 C8H7FNO+ 1 152.0506 -0.71
  152.0869 C9H11FN+ 1 152.087 -0.95
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  71.029 3138.3 4
  77.0386 50259.7 64
  83.0291 27340.2 35
  96.0369 33084.3 42
  97.0447 329243.3 425
  104.0494 39162.8 50
  105.0445 14917.2 19
  107.029 21910.2 28
  109.0448 276366.4 357
  110.04 27715.2 35
  111.048 4830.9 6
  112.0557 12474.7 16
  114.0345 2980.2 3
  115.0542 12151.7 15
  123.024 85774.8 110
  123.0352 46657.9 60
  124.0556 772793.5 999
  125.0394 6275.9 8
  132.0446 5877.9 7
  133.0453 3833.2 4
  134.04 20048.2 25
  135.0479 9065.9 11
  136.0556 24913.7 32
  137.0633 16838.8 21
  151.0421 9564.8 12
  152.0505 67326.8 87
  152.0869 47539.2 61
//

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