ACCESSION: MSBNK-BAFG-CSL23111016881
RECORD_TITLE: Difenoconazole; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-0for-9400000000-668a561181e31d25472e
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  39.0233 1 17
  49.0072 1.8 32
  50.015 8 142
  51.0228 7.8 139
  60.9837 1.2 21
  62.0143 1.1 19
  63.0226 2.6 46
  72.9839 2.7 48
  73.0068 3.6 64
  74.0152 55.9 999
  75.0228 49.9 891
  76.03 2.3 41
  77.0378 6 107
  78.0462 2.4 42
  84.9833 7.6 135
  86.0142 0.8 14
  87.0231 1.4 25
  88.0295 0.6 10
  89.0382 3.3 58
  98.0156 0.7 12
  98.999 1.1 19
  99.0226 0.9 16
  101.0382 0.6 10
  102.0447 2 35
  110.999 1.9 33
  113.0377 3.6 64
  114.0457 0.7 12
  125.0383 1 17
  126.0457 4.6 82
  127.0535 2.7 48
  128.0608 1.2 21
  137.0379 2.1 37
  138.0461 2.3 41
  139.0531 9.4 167
  141.0083 0.7 12
  148.0069 0.6 10
  149.0136 0.7 12
  149.0375 0.6 10
  150.0453 6.8 121
  151.0528 12.3 219
  152.0614 19.2 343
  173.0147 0.6 10
  179.0585 0.8 14
//