ACCESSION: MSBNK-Eawag-EA070913
RECORD_TITLE: Flufenacet; LC-ESI-ITFT; MS2; CE: 90%; R=30000; [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 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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00di-2900000000-1ce6c7fa7279221badff
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
71.0291 C4H4F+ 1 71.0292 -1.33
77.0385 C6H5+ 2 77.0386 -0.73
83.0291 C5H4F+ 2 83.0292 -0.78
95.049 CH6FN3O+ 2 95.0489 1.04
96.0369 CH4F2N3+ 2 96.0368 0.94
97.0447 C6H6F+ 2 97.0448 -0.57
104.0494 C7H6N+ 1 104.0495 -1.21
105.0446 C6H5N2+ 1 105.0447 -1.28
107.029 C2H3F2N3+ 2 107.029 0.51
109.0447 C7H6F+ 2 109.0448 -0.69
110.0399 C3H10O2S+ 2 110.0396 2.8
111.0479 C6H6FN+ 2 111.0479 -0.08
112.0555 C6H7FN+ 2 112.0557 -1.37
114.0349 C5H5FNO+ 1 114.035 -0.42
115.0541 C4H6FN3+ 3 115.054 0.2
123.024 C7H4FO+ 2 123.0241 -0.73
123.0352 C6H4FN2+ 2 123.0353 -1
124.0556 C7H7FN+ 2 124.0557 -0.84
125.0397 C7H6FO+ 2 125.0397 -0.32
132.0444 C8H6NO+ 1 132.0444 -0.3
133.0447 C9H6F+ 3 133.0448 -0.64
134.0399 C8H5FN+ 3 134.0401 -1.22
135.0477 C8H6FN+ 3 135.0479 -1.1
135.0604 C9H8F+ 3 135.0605 -0.55
136.0555 C8H7FN+ 3 136.0557 -1.2
137.0634 C8H8FN+ 3 137.0635 -0.79
147.0389 C5H8FN2S+ 1 147.0387 1.67
151.0426 C8H6FNO+ 1 151.0428 -1.28
152.0505 C8H7FNO+ 1 152.0506 -1.11
152.0869 C9H11FN+ 1 152.087 -0.88
PK$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
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