MassBank Record: MSBNK-BAFG-CSL23111018826
ACCESSION: MSBNK-BAFG-CSL23111018826
RECORD_TITLE: Flusilazole; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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: splash10-03ea-8900000000-a86f4e62f00aae1a6780
PK$NUM_PEAK: 89
PK$PEAK: m/z int. rel.int.
37.0069 4 24
38.0144 3.2 19
39.0225 20.1 124
42.9993 2.1 13
46.9745 133.3 826
49.0068 1.7 10
50.0148 15.5 96
51.0226 50.4 312
52.9839 2 12
57.0127 36 223
59.0281 6.7 41
59.9986 2.6 16
61.0067 9.3 57
62.0144 16.8 104
63.0057 1.6 9
63.0221 43 266
65.0379 21.1 130
72.9895 3.6 22
73.0061 2.6 16
74.0141 29.1 180
75.0219 32.8 203
76.0297 8.4 52
77.0379 51.2 317
78.045 3.2 19
80.996 8.1 50
81.0122 5.2 32
83.0286 115.6 716
85.0065 4.2 26
86.0147 9.3 57
87.0224 15.9 98
88.0305 1.9 11
89.0377 46.6 288
90.9795 3 18
91.0536 5 30
95.0284 3.6 22
96.0355 3.7 22
98.0137 14.3 88
99.0221 10.4 64
100.0301 3.6 22
101.0375 3.1 19
102.0453 7.9 48
103.0544 2.3 14
105.0136 2.1 13
107.0283 11.7 72
109.0438 39.2 242
110.0137 3.5 21
111.0217 4.6 28
113.0375 16.1 99
115.0532 34.9 216
120.0357 6.1 37
122.0131 3.4 21
123.0069 5.2 32
123.0221 5.1 31
124.0294 2.7 16
125.0372 6.4 39
126.0453 16.1 99
127.0533 2.6 16
128.0612 2 12
131.0281 3.8 23
133.0439 28.5 176
137.0374 11.2 69
138.0461 6.2 38
139.0533 33.7 208
144.0359 8.9 55
146.0514 2.6 16
149.0368 10.8 66
150.0453 47.1 291
151.0536 22.6 140
152.0611 10.2 63
155.0269 2.5 15
156.0363 1.7 10
157.0438 18.1 112
161.0371 12 74
162.0451 31.9 197
163.0532 161.2 999
164.0613 34.8 215
165.0685 15.8 97
168.0375 7.7 47
169.0432 10.9 67
170.0518 8.2 50
175.0553 1.8 11
176.0587 8.9 55
179.0301 1.7 10
180.0353 4.5 27
181.0439 43.5 269
182.0517 17.1 105
183.0598 29.2 180
199.0351 3.4 21
201.0495 6.6 40
//