MassBank Record: MSBNK-BAFG-CSL23111018827
ACCESSION: MSBNK-BAFG-CSL23111018827
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 100 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$NAME: Flusilazole
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C16H15F2N3Si
CH$EXACT_MASS: 315.1003
CH$SMILES: C[Si](CN1C=NC=N1)(C2=CC=C(C=C2)F)C3=CC=C(C=C3)F
CH$IUPAC: InChI=1S/C16H15F2N3Si/c1-22(12-21-11-19-10-20-21,15-6-2-13(17)3-7-15)16-8-4-14(18)5-9-16/h2-11H,12H2,1H3
CH$LINK: CAS
85509-19-9
CH$LINK: INCHIKEY
FQKUGOMFVDPBIZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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 12.729 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 316.1076
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: splash10-03e9-5900000000-90f79d1ba6917125b5e1
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
37.0066 2.3 10
38.0143 2.4 10
39.0229 18 82
42.9993 3.1 14
46.9744 146.2 668
50.0147 10 45
51.0225 49.8 227
52.9847 2.4 10
57.0128 26.4 120
59.0286 7.2 32
61.0064 6.5 29
62.0146 12 54
63.0072 3.3 15
63.0222 36.9 168
65.0377 34.9 159
72.9891 4.9 22
74.0141 19 86
75.022 29.5 134
76.0294 6.2 28
77.0378 87.1 398
78.0449 5.2 23
79.0529 2.7 12
80.9955 14.4 65
81.0116 3.8 17
83.0284 142.6 652
86.0141 5.6 25
87.0217 10.2 46
89.0375 54.2 247
90.9795 3.1 14
91.053 10.8 49
95.0273 3.7 16
96.0359 3 13
98.014 9.3 42
99.0213 10.2 46
100.029 2.2 10
101.0374 6.8 31
102.0451 11 50
103.0532 4.6 21
105.0146 2.4 10
107.0278 11 50
109.0438 89.4 408
110.0147 2.4 10
111.0227 3.3 15
113.037 14.4 65
115.0531 62.2 284
120.0361 7.3 33
123.005 21.6 98
124.0318 2.5 11
125.0371 10.2 46
126.0454 23.4 107
127.0538 2.7 12
128.0607 4 18
131.0283 2.5 11
133.0433 38.6 176
137.0374 8.9 40
138.0452 6.6 30
139.053 57.9 264
144.035 9.7 44
146.0519 7.2 32
147.0068 3.2 14
149.0363 11.5 52
150.0457 66.3 303
151.0529 43 196
152.0611 28.3 129
157.043 24.5 112
161.038 7.7 35
162.0447 27.2 124
163.0536 218.4 999
164.0614 75.8 346
165.0682 48.2 220
168.0348 5.9 26
169.0432 17.6 80
170.0515 24.2 110
175.0535 2.3 10
176.0606 12.2 55
178.0757 2.7 12
180.0365 2.8 12
181.0437 48.1 220
182.0514 29 132
183.0596 73.4 335
201.0494 12.9 59
//