MassBank Record: MSBNK-BAFG-CSL23111016063
ACCESSION: MSBNK-BAFG-CSL23111016063
RECORD_TITLE: Penconazol; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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: splash10-01w0-9000000000-34840bbd231b564263d9
PK$NUM_PEAK: 30
PK$PEAK: m/z int. rel.int.
39.0231 10.5 27
42.0215 4.2 10
43.0296 61.4 160
46.9684 10.1 26
48.9841 13 33
50.0154 11 28
51.0231 11.3 29
61.0076 18.6 48
62.0154 64.2 167
63.0234 129.7 338
70.0403 117.9 307
72.9843 191.5 499
74.0153 26.9 70
75.0229 51.6 134
76.031 15.5 40
77.0386 8.2 21
82.9451 17.5 45
86.0152 6.2 16
87.0226 11 28
88.031 28.2 73
89.0391 382.8 999
96.9842 55.7 145
98.9997 48.5 126
101.0385 5.1 13
102.0463 29.1 75
106.9453 6.8 17
122.9997 62.1 162
124.0076 12 31
132.9609 20.7 54
158.977 7.7 20
//