ACCESSION: MSBNK-BAFG-CSL23111016875
RECORD_TITLE: Difenoconazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0ufr-3900000000-e7daa7a3f280900c9f93
PK$NUM_PEAK: 50
PK$PEAK: m/z int. rel.int.
  39.0229 0.9 14
  50.0149 2.1 33
  51.0229 2.1 33
  63.0228 0.7 11
  70.0406 0.7 11
  72.9829 0.8 12
  73.007 0.8 12
  74.015 12.5 201
  75.023 61.9 999
  76.0301 0.8 12
  77.0382 7.2 116
  78.0468 1 16
  84.9836 4.8 77
  89.0383 1.8 29
  98.9995 1.8 29
  110.9991 44.4 716
  113.013 0.9 14
  114.0472 0.9 14
  115.0526 0.8 12
  126.0457 1.6 25
  127.0543 2.2 35
  128.0611 1.9 30
  129.0696 0.7 11
  138.0456 1.8 29
  139.0051 12 193
  139.0543 14 225
  141.0096 20.1 324
  149.0149 3.8 61
  150.0463 2.2 35
  151.0537 9.8 158
  152.0618 60.5 976
  153.0696 27.5 443
  154.9898 1.5 24
  155.0587 0.7 11
  162.0222 2.7 43
  167.0488 2.2 35
  173.0144 5.6 90
  174.0233 1.6 25
  179.0588 0.8 12
  180.0594 0.7 11
  181.0641 8 129
  182.9783 3.5 56
  187.0303 1.7 27
  188.0384 13.5 217
  202.0172 6.9 111
  208.992 1.4 22
  215.0253 4.1 66
  223.0048 0.7 11
  251.0006 0.9 14
  264.9831 0.8 12
//