ACCESSION: MSBNK-Eawag-EQ371003
RECORD_TITLE: Flutriafol; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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$SPLASH: splash10-00di-9400000000-498a3654e188b2193ab9
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  70.0399 C2H4N3+ 1 70.04 -0.48
  91.0543 C7H7+ 2 91.0542 0.59
  109.0448 C7H6F+ 2 109.0448 0.41
  123.0241 C2H3F2N3O+ 2 123.0239 1.55
  137.0398 C8H6FO+ 2 137.0397 0.44
  165.0699 C13H9+ 2 165.0699 -0.16
  185.076 C13H10F+ 2 185.0761 -0.46
  195.0608 C14H8F+ 3 195.0605 1.56
  215.0668 C14H9F2+ 1 215.0667 0.4
  233.0774 C14H11F2O+ 1 233.0772 0.57
PK$NUM_PEAK: 10
PK$PEAK: m/z int. rel.int.
  70.0399 57137972 999
  91.0543 111287.2 1
  109.0448 7961332 139
  123.0241 19788616 345
  137.0398 1566494.5 27
  165.0699 61614.2 1
  185.076 133475.1 2
  195.0608 156074.1 2
  215.0668 983391.1 17
  233.0774 1130796.4 19
//