ACCESSION: MSBNK-BAFG-CSL23111016882
RECORD_TITLE: Difenoconazole; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0w2i-1900000000-7608e218b838ee9eb6fe
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  39.0229 1 13
  41.0387 1 13
  50.0157 0.9 12
  51.0233 1.5 20
  74.015 7.7 104
  75.023 45.1 611
  77.0382 4.8 65
  84.9828 2.8 37
  89.0389 1.7 23
  98.9987 1 13
  110.9995 73.7 999
  113.0143 0.8 10
  115.0539 0.9 12
  126.0454 1.1 14
  127.0553 1.4 18
  128.0613 2.4 32
  129.0688 2.1 28
  139.0055 20.7 280
  139.0534 6.6 89
  141.01 32.3 437
  149.0143 3.4 46
  150.0457 1.3 17
  151.0536 8.1 109
  152.0617 64.9 879
  153.0695 44.4 601
  154.9897 2.6 35
  155.0603 1 13
  162.0222 2.6 35
  167.0493 2.1 28
  173.0153 6.5 88
  174.0237 1.4 18
  179.058 1.1 14
  180.0553 0.8 10
  181.0646 18.5 250
  182.9759 3.6 48
  187.0299 3.7 50
  188.0389 40.5 548
  202.0175 12 162
  208.9923 5.1 69
  215.0255 8.7 117
  223.0081 4.1 55
  251.001 3.4 46
  264.981 3.8 51
//