ACCESSION: MSBNK-Eawag-EQ371009
RECORD_TITLE: Flutriafol; LC-ESI-QFT; MS2; CE: 180; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 180 (nominal)
AC$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$SPLASH: splash10-00fr-9000000000-9d92ec766acb6a1a7ded
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  50.0151 C4H2+ 1 50.0151 0.37
  51.023 C4H3+ 1 51.0229 0.46
  53.0022 C3HO+ 1 53.0022 0.92
  57.0135 C3H2F+ 1 57.0135 0.44
  59.0292 C3H4F+ 1 59.0292 0.26
  62.0151 C5H2+ 2 62.0151 0.14
  63.023 C5H3+ 2 63.0229 0.37
  65.0022 C4HO+ 1 65.0022 0.45
  65.0386 C5H5+ 2 65.0386 0.21
  69.0135 C4H2F+ 1 69.0135 0.22
  70.04 C2H4N3+ 1 70.04 0.09
  71.0292 C4H4F+ 1 71.0292 0.78
  74.0151 C6H2+ 2 74.0151 -0.02
  75.0229 CH2FN3+ 2 75.0227 2.31
  79.0179 C5H3O+ 2 79.0178 0.87
  81.0135 C5H2F+ 2 81.0135 0.56
  83.0292 C5H4F+ 2 83.0292 -0.06
  89.0386 C7H5+ 2 89.0386 0.71
  93.0336 C6H5O+ 2 93.0335 1.17
  95.0292 C6H4F+ 2 95.0292 0.37
  98.0151 C8H2+ 2 98.0151 -0.02
  99.0229 C8H3+ 2 99.0229 0.04
  107.0291 C7H4F+ 2 107.0292 -0.42
  109.0448 C7H6F+ 2 109.0448 0.41
  113.0397 C6H6FO+ 2 113.0397 0.09
  115.0543 C9H7+ 2 115.0542 0.64
  120.0371 C8H5F+ 2 120.037 1.08
  122.0151 C10H2+ 2 122.0151 -0.01
  123.0353 C6H4FN2+ 1 123.0353 0.22
  133.0449 C9H6F+ 2 133.0448 0.72
  139.0543 C11H7+ 2 139.0542 0.24
  144.0372 C10H5F+ 2 144.037 1.74
  149.0387 C12H5+ 2 149.0386 0.83
  157.045 C11H6F+ 2 157.0448 0.92
  163.0543 C13H7+ 2 163.0542 0.51
  168.0371 C12H5F+ 2 168.037 0.72
  174.0465 C14H6+ 3 174.0464 0.85
  181.0448 C13H6F+ 2 181.0448 -0.19
  183.0606 C13H8F+ 2 183.0605 0.57
  192.0372 C14H5F+ 3 192.037 1.3
  194.0527 C14H7F+ 2 194.0526 0.46
  212.043 C14H6F2+ 1 212.0432 -1.08
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  50.0151 179110.1 11
  51.023 123129.1 7
  53.0022 276504.5 17
  57.0135 2029768 128
  59.0292 377266.9 23
  62.0151 214766.2 13
  63.023 793045 50
  65.0022 55487.7 3
  65.0386 107678.7 6
  69.0135 743008.3 46
  70.04 7257523.5 458
  71.0292 77430.1 4
  74.0151 8662659 547
  75.0229 15811669 999
  79.0179 36170.9 2
  81.0135 109175.3 6
  83.0292 2424010.2 153
  89.0386 171139.9 10
  93.0336 15888.4 1
  95.0292 758732.9 47
  98.0151 186073.2 11
  99.0229 189743.9 11
  107.0291 85498 5
  109.0448 286152.3 18
  113.0397 643860.7 40
  115.0543 42631.8 2
  120.0371 92152.5 5
  122.0151 155152.1 9
  123.023 212572.5938 13
  123.0353 1276246 80
  133.0449 82616.9 5
  139.0543 53130.8 3
  144.0372 85633.1 5
  149.0387 47234 2
  157.045 62845.3 3
  163.0543 173925.3 10
  168.0371 289306.5 18
  174.0465 70325.6 4
  181.0448 80321.5 5
  183.0606 58637.5 3
  192.0372 82602.4 5
  194.0527 41877.3 2
  212.043 46688.8 2
//