ACCESSION: MSBNK-BAFG-CSL23111016068
RECORD_TITLE: Penconazol; 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$NAME: Penconazol
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 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$SPLASH: splash10-03k9-9000000000-61cacc63ced242d19ba1
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  35.9992 1.8 13
  37.0075 8.4 62
  38.0153 8.6 64
  39.023 14.9 111
  42.0213 4.9 36
  43.0294 32.7 243
  46.9683 20.6 153
  48.9841 14.6 108
  49.0071 4.9 36
  50.0151 22.2 165
  51.023 14.8 110
  52.0314 1.6 11
  59.9993 6.8 50
  61.0076 46.8 348
  62.0154 109.8 817
  63.0233 134.1 999
  70.04 22 163
  71.9764 3.7 27
  72.9843 106.5 793
  73.0061 2.1 15
  74.0153 56.8 423
  75.023 29.4 219
  76.0309 9.3 69
  77.0383 4.2 31
  82.945 12.4 92
  83.9758 2 14
  84.9831 1.9 14
  85.0073 4.7 35
  86.0147 11.5 85
  87.0228 11.1 82
  88.0309 7.9 58
  89.0389 91.2 679
  95.9755 1.7 12
  96.9837 15.7 116
  98.0149 3.8 28
  98.999 5.2 38
  102.0466 4.4 32
  106.9446 3.6 26
  115.0531 2 14
  122.999 4 29
  132.9603 1.6 11
//