ACCESSION: MSBNK-BAFG-CSL23111018175
RECORD_TITLE: Flutriafol; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-00fr-9100000000-94919bfe30a3f333b793
PK$NUM_PEAK: 31
PK$PEAK: m/z int. rel.int.
  42.0222 3.8 11
  43.0295 79.3 243
  57.0135 16.3 49
  59.0291 6.1 18
  63.023 10.6 32
  69.0135 8 24
  70.0401 280.6 859
  73.0069 10.9 33
  74.015 130.2 398
  75.0229 326 999
  83.0291 90.2 276
  89.0384 8.1 24
  95.029 218.5 669
  99.0221 4.2 12
  109.045 46.7 143
  123.0334 62.8 192
  149.0377 8.4 25
  163.0543 6.2 18
  164.061 4.1 12
  165.0678 4.6 14
  168.037 17.5 53
  169.0426 5.6 17
  174.0454 15 45
  181.0439 3.4 10
  183.0597 10.5 32
  188.043 4.1 12
  192.037 3.7 11
  193.044 8.2 25
  194.0537 20.7 63
  212.0411 3.8 11
  214.0589 3.7 11
//