ACCESSION: MSBNK-BAFG-CSL23111016071
RECORD_TITLE: Penconazol; 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$NAME: Penconazol
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₃H₁₅Cl₂N₃
CH$EXACT_MASS: 283.0643
CH$SMILES: CCCC(CN1C=NC=N1)C2=C(C=C(C=C2)Cl)Cl
CH$IUPAC: InChI=1S/C13H15Cl2N3/c1-2-3-10(7-18-9-16-8-17-18)12-5-4-11(14)6-13(12)15/h4-6,8-10H,2-3,7H2,1H3
CH$LINK: CAS 66246-88-6
CH$LINK: INCHIKEY WKBPZYKAUNRMKP-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 12.845 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 284.0716
MS$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$SPLASH: splash10-03ki-9000000000-bc94f3deab9213bc33fc
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  37.0075 6.3 42
  38.0151 6.5 43
  39.0231 15.2 101
  42.021 5.1 34
  43.0294 41.3 275
  46.9684 16.4 109
  48.9841 15.9 106
  49.007 3.1 20
  50.0152 19.5 130
  51.0227 13.2 88
  52.0311 1.6 10
  59.9997 4.7 31
  61.0073 36.4 242
  62.0153 95.4 636
  63.0233 139.2 928
  70.04 37.1 247
  71.9757 3.6 24
  72.9842 135.7 904
  73.0034 1.8 12
  74.0151 44.3 295
  75.0229 33.6 224
  76.0307 10.3 68
  77.038 6.7 44
  82.9447 16.2 108
  83.9755 1.7 11
  84.9839 1.7 11
  85.007 3.7 24
  86.0148 9.7 64
  87.0229 12 80
  88.0305 12.8 85
  89.0388 149.8 999
  96.9839 26 173
  98.0147 3.2 21
  98.999 10.8 72
  102.046 8.7 58
  106.9445 4.7 31
  115.0547 2 13
  122.9996 8.6 57
  132.9607 3.3 22
//