MassBank Record: MSBNK-BAFG-CSL23111018262
ACCESSION: MSBNK-BAFG-CSL23111018262
RECORD_TITLE: Fluoxastrobin; 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$NAME: Fluoxastrobin
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C21H16ClFN4O5
CH$EXACT_MASS: 458.0793
CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4
CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3
CH$LINK: CAS
361377-29-9
CH$LINK: INCHIKEY
UFEODZBUAFNAEU-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 13.269 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866
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: splash10-0fi0-9200000000-655a0c0730f132c897a9
PK$NUM_PEAK: 84
PK$PEAK: m/z int. rel.int.
37.0079 1.3 23
38.0148 1.3 23
39.0227 3 54
43.0181 2.9 52
49.0083 1.4 25
50.0154 11.3 203
51.023 17.1 308
52.0181 1 18
57.0129 1.7 30
59.9992 1.2 21
61.0072 3.5 63
62.0145 6 108
63.0227 15.3 275
64.0187 2.1 37
64.0299 3.4 61
65.0387 1.6 28
68.0045 0.8 14
69.0103 0.8 14
69.992 1.2 21
70.0091 1.3 23
72.984 1.5 27
73.0068 4.7 84
74.0145 42.9 773
75.0225 55.4 999
76.0185 10 180
76.0299 5.6 100
77.0384 4.2 75
78.033 1.4 25
80.0055 0.7 12
81.0129 2.4 43
82.0072 1.1 19
84.9835 4.4 79
85.0079 0.8 14
86.0139 1.1 19
87.0113 2.4 43
87.0227 1.5 27
88.0175 1.7 30
88.0295 0.8 14
89.0251 0.6 10
89.0369 1.1 19
90.0329 2.9 52
90.9739 0.6 10
91.0408 1.7 30
92.0241 1.1 19
94.0201 2.8 50
95.0283 2.7 48
98.0144 1.6 28
99.0104 3.4 61
100.0168 3.5 63
101.0258 0.6 10
102.034 7.6 137
105.0112 2.4 43
106.0191 2.6 46
107.0287 4.6 82
108.0248 0.6 10
109.0314 0.7 12
110.9998 3.5 63
112.0185 0.6 10
114.0331 2.9 52
123.0064 0.6 10
123.0217 1.4 25
124.0166 1.1 19
125.0377 0.6 10
126.0403 0.7 12
129.0453 0.7 12
130.0406 2 36
132.0234 4.4 79
133.0302 0.9 16
138.0323 0.6 10
139.0509 0.6 10
144.0337 0.7 12
149.037 1.8 32
150.0451 1.4 25
151.0442 0.7 12
164.052 0.7 12
168.0346 1.5 27
169.0452 1.1 19
174.0437 0.6 10
175.0427 1.6 28
177.0551 1.1 19
182.0376 0.6 10
188.0416 0.6 10
195.049 1.3 23
203.0587 0.7 12
//