ACCESSION: MSBNK-BAFG-CSL23111018169
RECORD_TITLE: Flutriafol; LC-ESI-QTOF; MS2; 80 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Flutriafol
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₆H₁₃F₂N₃O
CH$EXACT_MASS: 301.1027
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: INCHIKEY JWUCHKBSVLQQCO-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 10.047 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 302.11
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-00dj-9200000000-225e7d078ea0827de714
PK$NUM_PEAK: 27
PK$PEAK: m/z int. rel.int.
  43.0295 60.7 176
  57.0134 9.3 27
  59.0292 3.6 10
  63.0233 7.8 22
  69.0139 4.7 13
  70.0402 342.9 999
  73.007 6.4 18
  74.015 87.5 254
  75.0228 235.9 687
  83.0289 81.7 238
  89.0379 8.8 25
  95.0292 299.3 871
  109.0445 78.8 229
  123.0335 106.8 311
  149.0373 9.5 27
  163.053 4.5 13
  164.0609 3.7 10
  165.0697 8.3 24
  168.0357 12.3 35
  169.0443 8.1 23
  174.0462 14.4 41
  175.0521 6.1 17
  183.0591 13.1 38
  188.0428 4.3 12
  193.0441 6.5 18
  194.0516 24 69
  214.0582 7.8 22
//