ACCESSION: MSBNK-BAFG-CSL23111016060
RECORD_TITLE: Penconazol; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-03k9-9000000000-81a333606a662bad0c7a
PK$NUM_PEAK: 41
PK$PEAK: m/z int. rel.int.
  35.9995 2.6 21
  37.0076 10.7 90
  38.0153 10.3 86
  39.0231 17.3 146
  42.0213 5.7 48
  43.0294 28.2 238
  46.9683 23.3 196
  48.9841 14.4 121
  49.0068 5.1 43
  50.0151 28.4 239
  51.023 14.5 122
  52.0304 1.4 11
  59.9997 7.7 65
  61.0075 55.6 469
  62.0154 114.2 964
  63.0232 118.3 999
  70.0403 15 126
  71.9759 5.3 44
  72.9842 83.4 704
  73.0051 3.6 30
  74.0152 64.2 542
  75.023 24.8 209
  76.0305 6.7 56
  77.0385 3.1 26
  82.9445 12.6 106
  83.9762 2.3 19
  83.9991 1.3 10
  84.9834 1.7 14
  85.0073 5.6 47
  86.0146 13.4 113
  87.023 8.2 69
  88.0303 4.9 41
  89.0386 51.8 437
  95.9764 1.5 12
  96.9837 9.8 82
  98.0158 4.9 41
  99.0013 3.3 27
  102.0459 2.3 19
  106.9449 2.1 17
  115.0538 1.4 11
  122.9999 2 16
//