ACCESSION: MSBNK-BAFG-CSL23111016880
RECORD_TITLE: Difenoconazole; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-0fi0-9500000000-8613513a511ffc6b77d1
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  39.0228 1.5 20
  49.007 1.2 16
  50.0147 7 94
  51.0229 7.8 105
  60.9835 1.2 16
  63.0226 2.8 37
  72.9834 2.4 32
  73.0066 2.9 39
  74.0151 50.9 688
  75.0231 73.9 999
  76.03 3.2 43
  77.0381 9.4 127
  78.0461 3 40
  84.9834 8.5 114
  87.0234 1 13
  88.0305 1.2 16
  89.0379 3.4 45
  98.9988 1.3 17
  102.0463 2 27
  110.9988 5.4 72
  113.0379 2.9 39
  114.0461 1.2 16
  115.0548 1.2 16
  125.0388 1.5 20
  126.0463 5.6 75
  127.0534 4 54
  128.0614 1.6 21
  137.0377 2.7 36
  138.0458 3.1 41
  139.0053 1 13
  139.0537 15.3 206
  141.0102 1.4 18
  148.0073 0.8 10
  149.0143 1.4 18
  150.0462 6.1 82
  151.0539 13.5 182
  152.0617 34.8 470
  153.0687 1.5 20
  155.0598 1.1 14
  173.0149 1.8 24
  179.0583 1.2 16
//