ACCESSION: MSBNK-Eawag-EA070906
RECORD_TITLE: Flufenacet; LC-ESI-ITFT; MS2; CE: 75%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 % (nominal)
AC$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-1900000000-23735f9cf9ac85b3c485
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
83.0289 F2H3N3+ 2 83.029 -1.26
96.0372 C6H5F+ 2 96.037 2.4
97.0447 CH5F2N3+ 2 97.0446 0.98
104.0495 C7H6N+ 1 104.0495 0.62
105.0447 C6H5N2+ 1 105.0447 0.05
109.0447 C7H6F+ 2 109.0448 -0.78
110.04 C3H10O2S+ 2 110.0396 3.98
111.0478 C6H6FN+ 2 111.0479 -0.62
112.0557 C6H7FN+ 2 112.0557 -0.03
115.054 C4H6FN3+ 3 115.054 0.11
123.024 C7H4FO+ 2 123.0241 -0.56
123.0357 C6H4FN2+ 1 123.0353 3.07
124.0556 C7H7FN+ 2 124.0557 -1
125.0398 C7H6FO+ 2 125.0397 0.4
132.0439 C8H6NO+ 1 132.0444 -3.33
133.0445 C9H6F+ 3 133.0448 -1.99
134.0398 C8H5FN+ 3 134.0401 -1.6
135.0607 C9H8F+ 2 135.0605 1.59
136.0555 C8H7FN+ 3 136.0557 -1.28
137.0635 C8H8FN+ 3 137.0635 -0.21
151.0423 C8H6FNO+ 2 151.0428 -3.33
152.0505 C8H7FNO+ 1 152.0506 -0.78
152.0869 C9H11FN+ 1 152.087 -0.68
PK$NUM_PEAK: 23
PK$PEAK: m/z int. rel.int.
83.0289 6269.4 5
96.0372 9288.9 7
97.0447 264998.7 227
104.0495 26991.3 23
105.0447 4681.4 4
109.0447 321787.4 276
110.04 20753.4 17
111.0478 2915.2 2
112.0557 11497.1 9
115.054 8404.7 7
123.024 78568.4 67
123.0357 10656.9 9
124.0556 1164467.4 999
125.0398 13042.3 11
132.0439 12457.1 10
133.0445 5161.4 4
134.0398 25584.9 21
135.0607 8149.4 6
136.0555 6338.5 5
137.0635 14172.7 12
151.0423 5418.6 4
152.0505 273464.5 234
152.0869 118430.3 101
//
