MassBank Record: MSBNK-BAFG-CSL2311108156
ACCESSION: MSBNK-BAFG-CSL2311108156
RECORD_TITLE: Propiconazole; 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$NAME: Propiconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C15H17Cl2N3O2
CH$EXACT_MASS: 341.0698
CH$SMILES: CCCC1COC(Cn2cncn2)(O1)c3ccc(Cl)cc3Cl
CH$IUPAC: InChI=1S/C15H17Cl2N3O2/c1-2-3-12-7-21-15(22-12,8-20-10-18-9-19-20)13-5-4-11(16)6-14(13)17/h4-6,9-10,12H,2-3,7-8H2,1H3
CH$LINK: CAS
60207-90-1
CH$LINK: INCHIKEY
STJLVHWMYQXCPB-UHFFFAOYSA-N
AC$INSTRUMENT: TripleTOF 5600 SCIEX
AC$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 13.45 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 342.0771
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: splash10-00dr-9000000000-13c5229a2ff65fb2316d
PK$NUM_PEAK: 25
PK$PEAK: m/z int. rel.int.
48.9909 3.4 37
60.0031 1.9 20
63.0645 1 10
69.0745 0.9 9
70.0437 3.5 38
72.9881 78.2 851
74.0189 91.7 999
75.0253 12.7 138
82.0424 1 10
82.9461 8.3 90
83.9778 3.2 34
84.9853 2.1 22
86.0165 4.6 50
87.024 4.8 52
88.032 6.9 75
89.0411 91.7 999
89.0831 1.2 13
96.9844 15.6 169
98.9998 8.5 92
106.9446 2.4 26
108.9834 14.2 154
109.9914 1 10
122.9989 6.9 75
124.0073 1.2 13
132.9606 3.2 34
//