ACCESSION: MSBNK-BAFG-CSL23111016067
RECORD_TITLE: Penconazol; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-03di-9000000000-61a0bb2377678b5a826b
PK$NUM_PEAK: 40
PK$PEAK: m/z int. rel.int.
  35.9998 3 25
  37.0075 12.7 107
  38.0154 11 92
  39.0231 18.6 156
  42.0214 5.6 47
  43.0291 21.5 181
  46.9683 22.2 187
  48.9843 14.8 124
  49.0071 6.5 54
  50.0152 29.8 251
  51.0231 15.5 130
  59.9995 7.9 66
  61.0075 66.1 557
  62.0153 118.5 999
  63.0232 103.9 875
  70.04 8.7 73
  71.9759 5 42
  72.9844 68.5 577
  73.0059 5.4 45
  74.0152 65.3 550
  75.0228 18.1 152
  76.0311 4.3 36
  77.0384 2.2 18
  82.9447 8.8 74
  83.976 2.4 20
  83.9998 2 16
  84.9847 1.6 13
  85.0071 9.5 80
  86.0147 14.9 125
  87.0227 7.8 65
  88.0309 3.1 26
  89.0385 27.2 229
  95.9759 1.2 10
  96.9835 5.9 49
  98.0151 4.5 37
  98.9994 1.8 15
  102.0464 2 16
  106.9448 1.5 12
  115.0534 1.2 10
  122.9991 1.2 10
//