ACCESSION: MSBNK-Eawag-EA070912
RECORD_TITLE: Flufenacet; LC-ESI-ITFT; MS2; CE: 75%; R=15000; [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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.3.1
PK$SPLASH: splash10-00di-1900000000-032ff9e0cfd0bbf82c7a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
77.0385 C6H5+ 2 77.0386 -0.73
83.0289 F2H3N3+ 2 83.029 -0.66
95.0487 CH6FN3O+ 2 95.0489 -2.65
96.0368 CH4F2N3+ 2 96.0368 0.52
97.0447 CH5F2N3+ 2 97.0446 0.88
104.0493 C7H6N+ 1 104.0495 -1.5
109.0447 C2H5F2N3+ 2 109.0446 0.78
110.0399 C3H10O2S+ 2 110.0396 2.44
111.048 C6H6FN+ 2 111.0479 0.91
112.0555 C6H7FN+ 2 112.0557 -1.55
115.0542 C9H7+ 2 115.0542 0.12
123.0239 C2H3F2N3O+ 2 123.0239 0.25
123.0351 C6H4FN2+ 2 123.0353 -1.81
124.0556 C7H7FN+ 2 124.0557 -1.16
125.0394 C2H5F2N3O+ 2 125.0395 -0.88
132.0442 C8H6NO+ 1 132.0444 -1.59
133.0446 C9H6F+ 3 133.0448 -1.16
135.0478 C8H6FN+ 3 135.0479 -0.81
135.0603 C4H7F2N3+ 3 135.0603 0.33
136.0556 C8H7FN+ 3 136.0557 -0.91
137.0633 C8H8FN+ 3 137.0635 -1.38
147.0386 C5H8FN2S+ 1 147.0387 -0.43
151.0429 C8H6FNO+ 1 151.0428 1.04
152.0504 C8H7FNO+ 1 152.0506 -1.24
152.0868 C9H11FN+ 1 152.087 -1.14
160.0497 C8H7F3+ 2 160.0494 1.65
194.1022 C8H13F3N2+ 1 194.1025 -1.93
PK$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
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