ACCESSION: MSBNK-Eawag-EQ371008
RECORD_TITLE: Flutriafol; LC-ESI-QFT; MS2; CE: 150; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150 (nominal)
AC$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$SPLASH: splash10-00fr-9200000000-8c92e11d65953c468f37
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.17
  51.023 C4H3+ 1 51.0229 0.46
  53.0022 C3HO+ 1 53.0022 0.55
  57.0135 C3H2F+ 1 57.0135 0.27
  59.0292 C3H4F+ 1 59.0292 0.09
  62.0151 C5H2+ 2 62.0151 -0.19
  63.0229 C5H3+ 2 63.0229 0.06
  65.0386 C5H5+ 2 65.0386 -0.41
  69.0135 C4H2F+ 1 69.0135 -0.07
  70.04 C2H4N3+ 1 70.04 -0.19
  71.0291 C4H4F+ 1 71.0292 -0.21
  74.0151 C6H2+ 2 74.0151 -0.16
  75.0229 CH2FN3+ 2 75.0227 2.04
  79.0178 C5H3O+ 2 79.0178 -0.01
  81.0135 C5H2F+ 2 81.0135 -0.43
  83.0291 C5H4F+ 2 83.0292 -0.3
  89.0386 C7H5+ 2 89.0386 -0.07
  91.0545 C7H7+ 2 91.0542 2.56
  93.0336 C6H5O+ 2 93.0335 0.74
  95.0292 C6H4F+ 2 95.0292 0.16
  98.0151 C8H2+ 2 98.0151 0.39
  99.023 C8H3+ 2 99.0229 0.64
  107.0291 C7H4F+ 2 107.0292 -0.7
  109.0448 C7H6F+ 2 109.0448 0.41
  111.0441 C6H7O2+ 2 111.0441 0.67
  113.0397 C6H6FO+ 2 113.0397 0
  115.0542 C9H7+ 2 115.0542 -0.14
  120.0369 C8H5F+ 2 120.037 -0.5
  121.0398 C6H5N2O+ 1 121.0396 1.16
  122.0152 C10H2+ 2 122.0151 0.89
  123.0233 C2H3F2N3O+ 3 123.0239 -4.39
  123.0353 C6H4FN2+ 1 123.0353 0.06
  124.0325 C7H5FO+ 1 124.0319 4.8
  125.0386 C10H5+ 2 125.0386 0.03
  126.0466 C10H6+ 2 126.0464 1.89
  133.0448 C9H6F+ 2 133.0448 -0.11
  139.0542 C11H7+ 2 139.0542 -0.41
  144.0372 C10H5F+ 2 144.037 1.25
  149.0386 C12H5+ 2 149.0386 0.49
  157.0448 C11H6F+ 2 157.0448 0.22
  163.0542 C13H7+ 2 163.0542 -0.16
  164.0621 C13H8+ 2 164.0621 0.23
  165.07 C13H9+ 3 165.0699 0.93
  167.0495 C12H7O+ 2 167.0491 2.15
  168.037 C12H5F+ 2 168.037 0
  168.057 C12H8O+ 2 168.057 0.44
  170.0526 C12H7F+ 2 170.0526 -0.41
  174.0464 C14H6+ 2 174.0464 0.05
  181.045 C13H6F+ 2 181.0448 0.91
  183.0605 C13H8F+ 2 183.0605 0.41
  187.0554 C12H8FO+ 2 187.0554 0
  188.0433 C12H6F2+ 1 188.0432 0.28
  192.0369 C14H5F+ 2 192.037 -0.21
  193.045 C14H6F+ 2 193.0448 0.8
  193.065 C14H9O+ 2 193.0648 0.98
  194.0528 C14H7F+ 2 194.0526 0.67
  211.0558 C14H8FO+ 2 211.0554 2.04
  212.043 C14H6F2+ 1 212.0432 -0.84
  221.0503 C14H6FN2+ 1 221.051 -2.77
PK$NUM_PEAK: 59
PK$PEAK: m/z int. rel.int.
  50.0151 136063.5 9
  51.023 124089.1 8
  53.0022 397205.3 27
  57.0135 1242992 85
  59.0292 407343.4 27
  62.0151 91938.9 6
  63.0229 662214.1 45
  65.0386 147861 10
  69.0135 289701.4 19
  70.04 14507559 997
  71.0291 304834.6 20
  74.0151 3112015.5 213
  75.0229 14534106 999
  79.0178 118676.1 8
  81.0135 53590.5 3
  83.0291 3878474.2 266
  89.0386 296463.8 20
  91.0545 18868.7 1
  93.0336 45394.9 3
  95.0292 1882260.2 129
  98.0151 60630.4 4
  99.023 121742 8
  107.0291 56777.1 3
  109.0448 1348508.1 92
  111.0441 36669.4 2
  113.0397 2111929.5 145
  115.0542 17799.4 1
  120.0369 45292.2 3
  121.0398 15785.5 1
  122.0152 42239.5 2
  123.0233 281910.7 19
  123.0353 4410950.5 303
  124.0325 18451.1 1
  125.0386 41883.2 2
  126.0466 16168.3 1
  133.0448 91609.4 6
  139.0542 44968.8 3
  144.0372 49964.1 3
  149.0386 105844.1 7
  157.0448 34623.9 2
  163.0542 166331.2 11
  164.0621 60065.7 4
  165.07 79061.3 5
  167.0495 42613.1 2
  168.037 356314.1 24
  168.057 18394.6 1
  170.0526 71108.3 4
  174.0464 235163.7 16
  181.045 45057.6 3
  183.0605 151557.2 10
  187.0554 37385.9 2
  188.0433 76801.2 5
  192.0369 59362.1 4
  193.045 57235.1 3
  193.065 14558.6 1
  194.0528 258262.4 17
  211.0558 45952.9 3
  212.043 64415.7 4
  221.0503 16462 1
//