MassBank Record: MSBNK-BAFG-CSL23111018212
ACCESSION: MSBNK-BAFG-CSL23111018212
RECORD_TITLE: Fluazifop-P-butyl; LC-ESI-QTOF; MS2; 130 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$NAME: Fluazifop-P-butyl
CH$COMPOUND_CLASS: Herbicide
CH$FORMULA: C19H20F3NO4
CH$EXACT_MASS: 383.1344
CH$SMILES: CCCCOC(=O)C(C)OC1=CC=C(C=C1)OC2=NC=C(C=C2)C(F)(F)F
CH$IUPAC: InChI=1S/C19H20F3NO4/c1-3-4-11-25-18(24)13(2)26-15-6-8-16(9-7-15)27-17-10-5-14(12-23-17)19(20,21)22/h5-10,12-13H,3-4,11H2,1-2H3
CH$LINK: CAS
79241-46-6
CH$LINK: INCHIKEY
VAIZTNZGPYBOGF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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 15.933 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid
MS$FOCUSED_ION: PRECURSOR_M/Z 384.1417
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: splash10-004r-9500000000-2e41145ec0c0a4a862d8
PK$NUM_PEAK: 157
PK$PEAK: m/z int. rel.int.
30.9975 0.7 10
35.9995 3.2 48
37.0074 14.3 215
38.003 1.6 24
38.0147 13.1 197
39.023 66.3 997
41.0387 12.4 186
43.0167 1.2 18
45.0331 0.7 10
49.0071 2.1 31
50.0147 14.7 221
51.0055 3.2 48
51.0229 28 421
52.0182 2.1 31
52.0299 1.1 16
53.0122 0.8 12
53.0391 1.5 22
55.0175 1.1 16
57.0136 3.7 55
59.9989 1.4 21
61.0066 5.3 79
62.0144 11 165
63.0224 31.1 467
64.0187 1.5 22
64.0305 2.9 43
65.0383 28.9 434
66.0455 1.4 21
68.9942 23.2 349
69.011 0.7 10
70.0211 6.8 102
73.0072 3.3 49
74.0143 21.4 321
75.0045 66.4 999
75.0202 13.5 203
76.0185 19.5 293
77.0384 35.2 529
78.0331 11.7 176
79.0403 0.8 12
80.0054 1.5 22
81.0132 3.7 55
81.0323 2.7 40
82.0097 0.7 10
83.0276 3.5 52
83.9983 0.9 13
85.0062 1.4 21
86.0136 4.3 64
87.0216 9.1 136
88.0155 1.6 24
88.0293 10.1 151
89.0178 0.9 13
89.0375 6.8 102
90.0399 2.3 34
91.0406 1.5 22
91.0536 5.9 88
92.024 1.4 21
92.9928 1.3 19
93.0128 1.9 28
93.0331 1.2 18
94.041 1.1 16
95.011 0.7 10
96.0227 2.7 40
97.0064 0.7 10
97.0312 2.4 36
98.0141 3.8 57
99.0039 20.3 305
100.0124 13.4 201
101.0193 4.5 67
101.0376 3.7 55
102.0448 8.9 133
103.0533 6.8 102
104.0502 1 15
105.0116 0.9 13
105.0307 0.7 10
106.0072 0.9 13
106.0213 1.5 22
107.0139 1.5 22
107.0276 5.7 85
108.0245 0.9 13
110.0135 0.8 12
110.0361 0.8 12
111.0217 1.4 21
112.0139 1 15
112.03 0.7 10
113.0191 2 30
113.0374 24.7 371
114.0446 13.8 207
115.039 1.4 21
115.0518 3.1 46
116.0274 0.9 13
116.0481 1 15
117.0125 3.6 54
119.0107 6 90
119.0324 0.8 12
120.0203 2.6 39
120.0392 1.4 21
122.0146 6.4 96
123.022 9.5 142
124.0174 3.1 46
125.0183 2.5 37
126.0137 22.2 334
126.0461 0.9 13
127.0216 5.1 76
128.0282 0.7 10
128.0491 5.7 85
129.053 3.5 52
130.0645 1.5 22
131.0281 5.6 84
131.0471 4.2 63
132.0205 1.5 22
132.0363 3.6 54
133.0424 6.6 99
134.0384 1.1 16
135.0473 1 15
137.0185 1.7 25
138.0281 1.9 28
139.0404 2.3 34
139.0514 2.3 34
140.0482 21.6 324
141.0271 0.7 10
141.0556 7.8 117
143.0268 3.3 49
144.0354 1.4 21
145.0285 1.2 18
146.0197 10.8 162
147.0272 2.1 31
148.0531 0.8 12
149.0194 1.1 16
149.0426 0.8 12
150.0302 1.6 24
151.0342 13.5 203
152.0318 1.2 18
156.0425 0.8 12
157.0492 1.1 16
158.0375 5.8 87
159.0463 2.5 37
161.0203 1.2 18
162.0261 4.3 64
163.0332 2.1 31
164.0339 2.4 36
168.025 1.2 18
168.0402 1.6 24
169.0318 2.5 37
170.0369 2 30
172.0371 0.9 13
176.0287 1 15
177.038 2.3 34
178.0409 0.9 13
182.0306 1.6 24
183.0284 0.9 13
184.0373 0.9 13
185.0454 1 15
188.0282 1.1 16
189.036 1.8 27
190.044 2.7 40
198.0554 0.7 10
208.0347 2 30
209.0469 1 15
//