ACCESSION: MSBNK-BAFG-CSL23111016072
RECORD_TITLE: Penconazol; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-03ki-9000000000-755760facb2c79483519
PK$NUM_PEAK: 34
PK$PEAK: m/z int. rel.int.
  37.0076 4.8 19
  38.0153 4.7 19
  39.0231 12.9 53
  42.0215 4.1 17
  43.0295 51.3 212
  46.9682 13.3 55
  48.984 14.3 59
  49.0074 2.8 11
  50.015 12.1 50
  51.0231 13.1 54
  59.9996 4.2 17
  61.0072 27.5 114
  62.0155 85.8 356
  63.0233 147 610
  70.04 63.9 265
  71.9761 2.5 10
  72.9842 159.9 663
  74.015 33.8 140
  75.023 41.2 170
  76.0307 14.2 58
  77.0383 6.8 28
  82.9448 16.6 68
  86.0152 8.7 36
  87.0224 11.7 48
  88.0306 20.1 83
  89.0389 240.7 999
  96.9842 40 166
  98.9996 23.9 99
  101.0379 2.9 12
  102.046 14.9 61
  106.9448 5.9 24
  122.9996 24 99
  124.0075 3.1 12
  132.9603 9 37
//