ACCESSION: MSBNK-Eawag-EQ371007
RECORD_TITLE: Flutriafol; LC-ESI-QFT; MS2; CE: 120; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120 (nominal)
AC$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$SPLASH: splash10-00di-9400000000-b6d78d25c78c33b34193
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.97
  51.023 C4H3+ 1 51.0229 0.85
  53.0022 C3HO+ 1 53.0022 0.92
  57.0135 C3H2F+ 1 57.0135 0.44
  59.0292 C3H4F+ 1 59.0292 0.43
  63.0229 C5H3+ 2 63.0229 0.06
  65.0386 C5H5+ 2 65.0386 -0.1
  69.0135 C4H2F+ 1 69.0135 0.08
  70.04 C2H4N3+ 1 70.04 -0.05
  71.0291 C4H4F+ 1 71.0292 -0.21
  73.0085 C3H2FO+ 1 73.0084 0.69
  74.0151 C6H2+ 2 74.0151 -0.16
  75.0229 CH2FN3+ 2 75.0227 2.44
  79.0178 C5H3O+ 2 79.0178 -0.01
  81.0136 C5H2F+ 2 81.0135 1.79
  83.0292 C5H4F+ 2 83.0292 0.06
  89.0386 C7H5+ 2 89.0386 0.38
  91.0542 C7H7+ 2 91.0542 0.26
  93.0336 C6H5O+ 2 93.0335 0.85
  95.0292 C6H4F+ 2 95.0292 0.37
  99.0241 C5H4FO+ 2 99.0241 0.21
  109.0449 C7H6F+ 2 109.0448 0.69
  111.0441 C6H7O2+ 2 111.0441 0.4
  113.0397 C6H6FO+ 2 113.0397 0.27
  123.0242 C2H3F2N3O+ 2 123.0239 2.6
  123.0353 C6H4FN2+ 1 123.0353 0.22
  124.0325 C7H5FO+ 1 124.0319 4.64
  125.0387 C10H5+ 2 125.0386 0.59
  133.0449 C9H6F+ 2 133.0448 1.02
  139.0542 C11H7+ 2 139.0542 0.17
  149.0386 C12H5+ 2 149.0386 0.09
  163.0542 C13H7+ 2 163.0542 0.02
  164.0621 C13H8+ 2 164.0621 0.54
  165.0699 C13H9+ 2 165.0699 0.2
  168.0371 C12H5F+ 2 168.037 0.54
  169.0449 C12H6F+ 2 169.0448 0.44
  170.0528 C12H7F+ 2 170.0526 0.88
  174.0465 C14H6+ 3 174.0464 0.68
  175.0543 C14H7+ 2 175.0542 0.3
  183.0606 C13H8F+ 2 183.0605 0.79
  187.0553 C12H8FO+ 2 187.0554 -0.16
  188.0431 C12H6F2+ 1 188.0432 -0.79
  193.0646 C9H8FN3O+ 2 193.0646 -0.16
  194.0528 C14H7F+ 2 194.0526 0.77
  197.0512 C12H6FN2+ 2 197.051 1.1
  214.0591 C14H8F2+ 1 214.0589 1.36
PK$NUM_PEAK: 46
PK$PEAK: m/z int. rel.int.
  50.0151 214275.4 8
  51.023 207253.6 7
  53.0022 298640.3 11
  57.0135 342991.5 12
  59.0292 264019.1 9
  63.0229 236862.5 8
  65.0386 111695.5 4
  69.0135 69701 2
  70.04 26602828 999
  71.0291 714073.9 26
  73.0085 39109.2 1
  74.0151 652459.8 24
  75.0229 6707453 251
  79.0178 192684.2 7
  81.0136 41915 1
  83.0292 3625345.8 136
  89.0386 337621.6 12
  91.0542 78310.3 2
  93.0336 212527 7
  95.0292 2096840.5 78
  99.0241 123049.7 4
  109.0449 4372948.5 164
  111.0441 103696.6 3
  113.0397 4630273.5 173
  123.0242 1503069.8 56
  123.0353 10093624 379
  124.0325 63372.3 2
  125.0387 50447.6 1
  133.0449 62135.8 2
  139.0542 62170.3 2
  149.0386 132086.5 4
  163.0542 45590 1
  164.0621 53275.3 2
  165.0699 224159.1 8
  168.0371 103280.4 3
  169.0449 54022.1 2
  170.0528 101299.4 3
  174.0465 229258.3 8
  175.0543 48590.1 1
  183.0606 321045.3 12
  187.0553 111063.1 4
  188.0431 82788.8 3
  193.0646 72745.7 2
  194.0528 628766.4 23
  197.0512 79951.2 3
  214.0591 200776.2 7
//