ACCESSION: MSBNK-BAFG-CSL23111018173
RECORD_TITLE: Flutriafol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-00fr-9000000000-7696bbf10e6d634e4ce4
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
  39.0229 4.3 15
  42.0217 6.4 23
  43.0294 74 275
  50.0145 5.3 19
  51.0224 3.9 14
  57.0134 22.5 83
  59.029 3.6 13
  61.0066 3.4 12
  62.0143 4.6 17
  63.0227 12.3 45
  68.005 2.8 10
  69.0131 16 59
  70.0399 100.4 373
  73.0071 22.6 83
  74.015 236.7 879
  75.0229 268.8 999
  81.0134 2.7 10
  83.0291 40.1 149
  89.0382 3.8 14
  95.0284 50.6 188
  98.0147 8.1 30
  99.0223 6 22
  109.0434 7.6 28
  122.014 6.4 23
  123.0322 15.9 59
  133.0449 3.1 11
  163.0537 7.4 27
  168.0376 11.2 41
  174.0453 5.5 20
  181.0459 5 18
  183.0593 3.4 12
  192.035 5 18
  194.0514 3.7 13
//