MassBank Record: MSBNK-BAFG-CSL23111018841
ACCESSION: MSBNK-BAFG-CSL23111018841
RECORD_TITLE: Fluquinconazole; 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$NAME: Fluquinconazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C16H8Cl2FN5O
CH$EXACT_MASS: 375.009
CH$SMILES: C1=CC2=C(C=C1F)C(=O)N(C(=N2)N3C=NC=N3)C4=C(C=C(C=C4)Cl)Cl
CH$IUPAC: InChI=1S/C16H8Cl2FN5O/c17-9-1-4-14(12(18)5-9)24-15(25)11-6-10(19)2-3-13(11)22-16(24)23-8-20-7-21-23/h1-8H
CH$LINK: CAS
136426-54-5
CH$LINK: INCHIKEY
IJJVMEJXYNJXOJ-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 12.549 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 376.0163
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: splash10-05ai-9100000000-ade5523b32db253d754f
PK$NUM_PEAK: 45
PK$PEAK: m/z int. rel.int.
30.9977 5.1 272
33.0128 1.1 58
37.0067 1.9 101
38.0149 0.5 26
39.0224 0.6 32
46.9673 1.2 64
48.983 1.5 80
50.0148 1.5 80
57.0132 15.3 817
58.0081 2.5 133
59.9988 0.6 32
61.0066 4.8 256
62.0027 0.8 42
62.014 1.6 85
63.0215 0.9 48
64.0167 4.8 256
68.0043 0.5 26
72.9833 5.1 272
73.0055 3.5 186
74.0144 16.1 860
75.008 0.5 26
75.0218 1.4 74
76.018 0.6 32
81.0123 5.2 277
82.0082 18.7 999
82.9424 1.1 58
83.9745 0.8 42
84.983 0.5 26
87.0104 1.2 64
88.0182 1.5 80
94.0201 0.6 32
96.9829 0.8 42
97.9791 0.6 32
99.0089 7.4 395
100.0174 4.2 224
105.0113 0.5 26
106.0088 0.8 42
107.0284 0.6 32
108.024 2.9 154
108.9819 1.3 69
132.9582 0.6 32
135.0106 0.6 32
155.024 0.7 37
180.0189 0.6 32
182.0396 0.6 32
//