MassBank Record: MSBNK-BAFG-CSL23111016885
ACCESSION: MSBNK-BAFG-CSL23111016885
RECORD_TITLE: Difenoconazole; 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$NAME: Difenoconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C19H17Cl2N3O3
CH$EXACT_MASS: 405.0647
CH$SMILES: CC1COC(Cn2cncn2)(O1)c3ccc(Oc4ccc(Cl)cc4)cc3Cl
CH$IUPAC: InChI=1S/C19H17Cl2N3O3/c1-13-9-25-19(27-13,10-24-12-22-11-23-24)17-7-6-16(8-18(17)21)26-15-4-2-14(20)3-5-15/h2-8,11-13H,9-10H2,1H3
CH$LINK: CAS
119446-68-3
CH$LINK: INCHIKEY
BQYJATMQXGBDHF-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 13.755 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 406.072
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: splash10-0fmi-9300000000-cc4e8088c272c8ac7b97
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
39.023 1.5 25
49.0075 1.8 30
50.015 10.1 173
51.0229 7.4 126
60.9836 1 17
62.0152 1.4 23
63.0225 3.7 63
72.9832 2.3 39
73.0071 5.4 92
74.0151 58.3 999
75.0226 34.5 591
76.0302 2.5 42
77.0383 6.2 106
78.046 1.3 22
84.9833 6.5 111
86.0144 1.1 18
87.0226 1.4 23
88.0318 0.9 15
89.0383 3.3 56
98.014 1.5 25
99.0227 0.9 15
101.0376 0.7 11
102.0456 1.4 23
110.9997 1 17
113.0378 3.4 58
115.0543 0.7 11
125.0378 1.1 18
126.0458 5.4 92
127.053 2.7 46
137.0372 2.6 44
138.045 1.7 29
139.0532 5.2 89
141.0104 1 17
149.0381 0.6 10
150.046 7 119
151.0534 8.5 145
152.0607 9.1 155
//