MassBank Record: MSBNK-BAFG-CSL2311108163
ACCESSION: MSBNK-BAFG-CSL2311108163
RECORD_TITLE: Propiconazole; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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: splash10-05fr-4900000000-ead293a48f9a5c12dea1
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
69.0726 4.4 21
70.0429 8 38
72.9873 42.7 206
74.0181 14.1 68
75.0251 3.2 15
82.9465 4 19
87.0238 2.4 11
88.0315 8.6 41
89.041 163.4 790
96.9842 20.2 97
99.0001 65.3 316
108.9837 54.3 262
110.9981 3.5 16
122.9997 202.7 981
124.0067 71.7 347
132.9598 39.5 191
144.9596 51.5 249
158.9759 206.4 999
172.9621 21.7 105
//