ACCESSION: MSBNK-BAFG-CSL23111018852
RECORD_TITLE: Fluquinconazole; LC-ESI-QTOF; MS2; 120 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$NAME: Fluquinconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₆H₈Cl₂FN₅O
CH$EXACT_MASS: 375.009
CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H
CH$LINK: CAS 136426-54-5
CH$LINK: INCHIKEY IJJVMEJXYNJXOJ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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 12.549 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 376.0163
MS$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$SPLASH: splash10-0a59-9400000000-5768db3991d0c80378fe
PK$NUM_PEAK: 56
PK$PEAK: m/z int. rel.int.
  30.9973 3.7 84
  33.0134 2 45
  37.0075 1.2 27
  39.0224 0.7 15
  48.9827 3.5 79
  50.0149 0.6 13
  57.0131 31 703
  58.0082 1.5 34
  61.0065 2.2 49
  62.0142 0.9 20
  63.0221 1.4 31
  64.0178 6.7 152
  68.0066 1.2 27
  72.9828 8.9 202
  73.007 1.7 38
  73.979 0.6 13
  74.014 15.3 347
  75.0223 2.3 52
  76.0172 0.6 13
  81.0125 15.7 356
  82.0079 44 999
  82.945 0.9 20
  83.0292 0.6 13
  83.9747 0.5 11
  84.9819 0.5 11
  87.0103 0.4 9
  88.0174 2.4 54
  93.0133 0.7 15
  94.0208 1.2 27
  96.9831 1.8 40
  97.9783 1.9 43
  99.0091 3.8 86
  100.0173 9.6 217
  105.0114 0.7 15
  106.0074 0.5 11
  106.0194 0.7 15
  108.0234 36.2 821
  108.9822 5.7 129
  112.0176 0.5 11
  123.9937 2.5 56
  131.0268 0.8 18
  132.0238 0.8 18
  132.9588 1.3 29
  135.0087 0.5 11
  135.9933 0.9 20
  155.0284 2 45
  156.0221 1.2 27
  158.0416 0.6 13
  162.0363 1 22
  163.9982 0.9 20
  180.0243 1.2 27
  181.0336 1.5 34
  182.0378 5.3 120
  183.0379 0.9 20
  189.0422 0.6 13
  207.0346 0.7 15
//