ACCESSION: MSBNK-BAFG-CSL23111016884
RECORD_TITLE: Difenoconazole; 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$NAME: Difenoconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₉H₁₇Cl₂N₃O₃
CH$EXACT_MASS: 405.0647
CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
CH$LINK: CAS 119446-68-3
CH$LINK: INCHIKEY BQYJATMQXGBDHF-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 13.755 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 406.072
MS$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$SPLASH: splash10-0fb9-9700000000-4ec37e0d30cecf7340f8
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  39.0225 1.2 13
  49.0072 1.3 14
  50.0148 4.5 51
  51.0228 7.4 85
  60.9834 1.1 12
  63.0224 1.7 19
  72.9842 2.1 24
  73.0069 1.9 21
  74.0149 37.6 433
  75.0229 86.7 999
  76.0299 2.5 28
  77.0382 10.5 120
  78.0455 2.5 28
  84.9834 9.1 104
  89.0381 2.8 32
  99.0001 2.2 25
  102.0453 1.8 20
  110.9991 10.8 124
  113.0378 2.1 24
  114.0457 1.2 13
  115.053 1.3 14
  126.0458 5.6 64
  127.0536 5.1 58
  128.0613 2 23
  137.0371 1.7 19
  138.0473 3.9 44
  139.0046 3.1 35
  139.0536 17.7 203
  141.0096 3.2 36
  148.0072 0.9 10
  149.0146 1.8 20
  150.0457 5.9 67
  151.0531 16.2 186
  152.0613 54.9 632
  153.0686 3.2 36
  162.0224 1.2 13
  173.0149 2.8 32
  179.0605 1.2 13
  181.0636 1 11
  182.9764 1.1 12
//