MassBank Record: MSBNK-BAFG-CSL23111018843
ACCESSION: MSBNK-BAFG-CSL23111018843
RECORD_TITLE: Fluquinconazole; 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$NAME: Fluquinconazole
CH$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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 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: splash10-0a4i-4900000000-b7aeb75da1f0e0d43da8
PK$NUM_PEAK: 33
PK$PEAK: m/z int. rel.int.
48.9829 2.6 19
57.0127 19.4 144
63.0224 1.5 11
64.0176 3.4 25
72.9826 8 59
74.0144 4.9 36
81.0118 17.2 128
82.0078 37.2 277
88.017 2.3 17
94.0202 1.6 11
96.9824 5.3 39
97.9778 2.4 17
100.0164 6.5 48
108.0233 133.9 999
108.9828 10.6 79
123.994 22.4 167
128.9889 2.7 20
132.9591 2.8 20
135.9942 2.3 17
155.0284 1.6 11
158.0388 2.4 17
163.9994 2.2 16
170.9625 3.4 25
181.0344 4.3 32
182.0391 16.5 123
183.0329 1.6 11
189.0446 1.7 12
207.0348 1.8 13
208.0437 2.1 15
209.0504 12.5 93
215.9996 1.7 12
224.0611 1.7 12
244.0161 2.2 16
//