ACCESSION: MSBNK-Eawag-EQ371006
RECORD_TITLE: Flutriafol; LC-ESI-QFT; MS2; CE: 90; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag and Thomaidis N, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3710
CH$NAME: Flutriafol
CH$NAME: 1-(2-fluorophenyl)-1-(4-fluorophenyl)-2-(1,2,4-triazol-1-yl)ethanol
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C16H13F2N3O
CH$EXACT_MASS: 301.10267
CH$SMILES: C1=CC=C(C(=C1)C(CN2C=NC=N2)(C3=CC=C(C=C3)F)O)F
CH$IUPAC: InChI=1S/C16H13F2N3O/c17-13-7-5-12(6-8-13)16(22,9-21-11-19-10-20-21)14-3-1-2-4-15(14)18/h1-8,10-11,22H,9H2
CH$LINK: CAS
76674-21-0
CH$LINK: CHEBI
83707
CH$LINK: KEGG
C18734
CH$LINK: PUBCHEM
CID:91727
CH$LINK: INCHIKEY
JWUCHKBSVLQQCO-UHFFFAOYSA-N
CH$LINK: CHEMSPIDER
82827
CH$LINK: COMPTOX
DTXSID8040727
AC$INSTRUMENT: Q Exactive Plus Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
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 35000
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 8.6 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 302.1094
MS$FOCUSED_ION: PRECURSOR_M/Z 302.1099
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-00di-9700000000-056496f9ae2c93e46df9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.57
51.0229 C4H3+ 1 51.0229 -0.52
57.0135 C3H2F+ 1 57.0135 -0.08
59.0292 C3H4F+ 1 59.0292 0.43
70.04 C2H4N3+ 1 70.04 -0.19
71.0291 C4H4F+ 1 71.0292 -0.77
74.0149 CHFN3+ 2 74.0149 0.38
75.0229 CH2FN3+ 2 75.0227 1.91
79.0178 C5H3O+ 2 79.0178 -0.01
83.0291 C5H4F+ 2 83.0292 -0.18
89.0386 C7H5+ 2 89.0386 -0.07
91.0542 C7H7+ 2 91.0542 -0.4
93.0335 C6H5O+ 2 93.0335 -0.23
95.0291 C6H4F+ 2 95.0292 -0.16
99.0241 C5H4FO+ 2 99.0241 0.51
109.0449 C7H6F+ 2 109.0448 0.51
111.0441 C6H7O2+ 2 111.0441 0.13
113.0397 C6H6FO+ 2 113.0397 0.09
123.0241 C2H3F2N3O+ 2 123.0239 2.04
123.0353 C6H4FN2+ 1 123.0353 -0.1
124.0325 C7H5FO+ 1 124.0319 4.96
165.07 C13H9+ 2 165.0699 0.57
170.0526 C12H7F+ 2 170.0526 -0.29
174.0466 C14H6+ 3 174.0464 1.14
175.0544 C14H7+ 3 175.0542 0.99
183.0606 C13H8F+ 2 183.0605 0.74
187.0553 C12H8FO+ 2 187.0554 -0.48
193.0648 C14H9O+ 2 193.0648 0.04
194.0527 C14H7F+ 2 194.0526 0.52
195.0609 C14H8F+ 3 195.0605 2.28
197.0511 C12H6FN2+ 2 197.051 0.9
203.0603 C14H7N2+ 1 203.0604 -0.52
214.0589 C14H8F2+ 1 214.0589 0.34
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
50.0151 140039.1 3
51.0229 87760.2 2
57.0135 51704.6 1
59.0292 45394.7 1
70.04 39449436 999
71.0291 639559.1 16
74.0149 98489.1 2
75.0229 982411.7 24
79.0178 202949.4 5
83.0291 1115280.9 28
89.0386 98493.7 2
91.0542 97137.5 2
93.0335 152544.8 3
95.0291 686749.2 17
99.0241 123616.7 3
109.0449 8851077 224
111.0441 86032.9 2
113.0397 3533464.2 89
123.0241 10481932 265
123.0353 9926837 251
124.0325 59067.2 1
165.07 358229.1 9
170.0526 59631.3 1
174.0466 86898.4 2
175.0544 166706 4
183.0606 195626.9 4
187.0553 135633.9 3
193.0648 208892.5 5
194.0527 607379.9 15
195.0609 108950.4 2
197.0511 78120.7 1
203.0603 154858.2 3
214.0589 487488.9 12
//
