ACCESSION: MSBNK-Eawag-EQ305804
RECORD_TITLE: Fluoxastrobin; LC-ESI-QFT; MS2; CE: 60; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3058
CH$NAME: Fluoxastrobin
CH$NAME: (E)-[[2-[6-(2-chlorophenoxy)-5-fluoro-pyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylene]-methoxy-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H16ClFN4O5
CH$EXACT_MASS: 458.07933
CH$SMILES: Clc4ccccc4Oc3ncnc(Oc2ccccc2C(=N\OC)/C=1OCCON=1)c3F
CH$IUPAC: InChI=1S/C21H16ClFN4O5/c1-28-26-18(21-27-30-11-10-29-21)13-6-2-4-8-15(13)31-19-17(23)20(25-12-24-19)32-16-9-5-3-7-14(16)22/h2-9,12H,10-11H2,1H3/b26-18+
CH$LINK: CAS
361377-29-9
CH$LINK: PUBCHEM
CID:11048796
CH$LINK: INCHIKEY
UFEODZBUAFNAEU-NLRVBDNBSA-N
CH$LINK: CHEMSPIDER
9223963
CH$LINK: COMPTOX
DTXSID2034625
AC$INSTRUMENT: Q Exactive Orbitrap Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-QFT
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE HCD
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 60 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 459.0867
MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-000i-1910000000-ec7e5f67b472a2058848
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.018 C4H2N+ 1 64.0182 -2.58
65.0385 C5H5+ 2 65.0386 -0.56
69.9923 C2NO2+ 1 69.9924 -0.78
73.0196 C2H2FN2+ 1 73.0197 -0.86
75.0229 C6H3+ 2 75.0229 -0.75
77.0385 C6H5+ 2 77.0386 -0.73
78.0337 C5H4N+ 2 78.0338 -1.1
79.0178 C5H3O+ 2 79.0178 -0.39
79.0417 C5H5N+ 2 79.0417 0.12
79.0542 C6H7+ 2 79.0542 -0.72
80.0495 C5H6N+ 2 80.0495 0.93
81.0335 C5H5O+ 2 81.0335 -0.39
86.0237 C3H4NO2+ 1 86.0237 0.06
86.9877 C3FO2+ 1 86.9877 -0.27
86.9995 C4H4Cl+ 1 86.9996 -0.85
89.0385 C7H5+ 2 89.0386 -0.41
90.0338 C6H4N+ 2 90.0338 -0.51
91.0416 C6H5N+ 2 91.0417 -0.23
91.0541 C2H6FN3+ 2 91.054 0.25
92.0257 C6H4O+ 2 92.0257 0.15
92.0495 C6H6N+ 2 92.0495 -0.06
93.0334 C6H5O+ 2 93.0335 -0.66
94.0413 C6H6O+ 2 94.0413 -0.39
95.0491 C6H7O+ 2 95.0491 -0.54
96.0443 C5H6NO+ 2 96.0444 -0.73
102.0338 C7H4N+ 2 102.0338 -0.25
104.0495 C7H6N+ 2 104.0495 0.04
105.0336 C7H5O+ 3 105.0335 0.56
105.0448 C6H5N2+ 1 105.0447 0.72
106.0287 C6H4NO+ 3 106.0287 0
106.0525 C6H6N2+ 1 106.0525 -0.56
107.0292 C7H4F+ 1 107.0292 0.05
108.0443 C6H6NO+ 3 108.0444 -0.37
110.9993 CH3ClFN3+ 3 110.9994 -0.85
111.044 C6H7O2+ 3 111.0441 -0.23
112.0074 C6H5Cl+ 2 112.0074 -0.08
113.0396 C6H6FO+ 1 113.0397 -0.7
116.0368 C7H4N2+ 1 116.0369 -0.86
116.0494 C8H6N+ 2 116.0495 -0.39
117.0447 C7H5N2+ 1 117.0447 -0.21
117.0572 C3H6FN4+ 2 117.0571 0.76
118.0285 C2H3FN4O+ 2 118.0285 -0.09
118.0525 C7H6N2+ 1 118.0525 -0.42
120.0444 C7H6NO+ 3 120.0444 -0.25
121.0321 C7H4FN+ 1 121.0322 -1.39
121.0395 C6H5N2O+ 1 121.0396 -1.07
122.04 C7H5FN+ 1 122.0401 -0.44
123.0352 C6H4FN2+ 1 123.0353 -1.24
128.0023 C6H5ClO+ 2 128.0023 -0.19
129.01 CH5ClFN3O+ 3 129.01 0.16
129.0447 C8H5N2+ 1 129.0447 -0.5
130.0289 C8H4NO+ 3 130.0287 1.38
130.0399 C7H4N3+ 1 130.04 -0.26
131.0602 C8H7N2+ 1 131.0604 -1.26
132.0245 C8H3FN+ 1 132.0244 0.88
132.0443 C8H6NO+ 3 132.0444 -0.38
132.0557 C7H6N3+ 1 132.0556 0.43
133.032 C8H4FN+ 1 133.0322 -1.49
133.0395 C7H5N2O+ 2 133.0396 -0.82
134.0237 C7H4NO2+ 3 134.0237 0.64
134.0401 C8H5FN+ 1 134.0401 0.42
134.0473 C7H6N2O+ 1 134.0475 -1.45
134.0599 C3H7FN4O+ 2 134.0598 0.07
135.0241 C8H4FO+ 2 135.0241 0.52
137.0027 C7H4ClN+ 4 137.0027 0.38
138.0105 C7H5ClN+ 5 138.0105 -0.02
138.9945 C7H4ClO+ 3 138.9945 -0.21
139.0057 C6H4ClN2+ 3 139.0058 -0.52
140.9903 C7H3ClF+ 1 140.9902 1.12
142.0401 C8H4N3+ 1 142.04 0.96
143.0055 C7H5ClF+ 1 143.0058 -2.26
144.0318 C8H4N2O+ 2 144.0318 -0.17
144.0556 C8H6N3+ 1 144.0556 -0.44
145.0397 C8H5N2O+ 2 145.0396 0.14
147.0354 C8H4FN2+ 1 147.0353 0.59
147.0554 C8H7N2O+ 2 147.0553 0.55
147.9949 C8H3ClN+ 4 147.9949 0.11
149.0272 C8H4FNO+ 2 149.0271 0.65
149.0509 C8H6FN2+ 1 149.051 -0.56
150.0349 C8H5FNO+ 2 150.035 -0.19
151.0058 C7H4ClN2+ 4 151.0058 0.32
151.0428 C8H6FNO+ 2 151.0428 0.04
154.04 C9H4N3+ 1 154.04 0.17
154.9894 C7H4ClO2+ 3 154.9894 -0.28
157.0396 C9H5N2O+ 2 157.0396 0.01
159.0356 C9H4FN2+ 1 159.0353 1.81
160.0268 C8H4N2O2+ 2 160.0267 0.32
160.0431 C9H5FN2+ 1 160.0431 -0.17
160.0501 C8H6N3O+ 1 160.0505 -2.86
161.0273 C9H4FNO+ 2 161.0271 0.91
161.0345 C8H5N2O2+ 2 161.0346 -0.4
162.0351 C9H5FNO+ 2 162.035 0.5
162.0423 C8H6N2O2+ 2 162.0424 -0.36
163.043 C9H6FNO+ 2 163.0428 1.45
163.0502 C8H7N2O2+ 2 163.0502 -0.15
164.0341 C3H5FN4O3+ 3 164.034 0.37
165.0459 C8H6FN2O+ 3 165.0459 0.44
166.0055 C8H5ClNO+ 5 166.0054 0.74
168.001 C8H4ClFN+ 2 168.0011 -0.37
168.0454 C8H7FNO2+ 3 168.0455 -0.97
169.0398 C10H5N2O+ 2 169.0396 0.71
170.0348 C9H4N3O+ 3 170.0349 -0.81
172.0503 C9H6N3O+ 2 172.0505 -1.21
174.0462 C9H5FN3+ 2 174.0462 -0.13
175.0302 C9H4FN2O+ 3 175.0302 -0.21
176.0378 C9H5FN2O+ 2 176.038 -1.15
177.0459 C9H6FN2O+ 3 177.0459 0.18
178.0298 C9H5FNO2+ 3 178.0299 -0.52
179.0007 C8H4ClN2O+ 4 179.0007 -0.09
179.0376 C9H6FNO2+ 3 179.0377 -0.88
182.0351 C10H4N3O+ 2 182.0349 1.27
183.0121 C8H5ClFN2+ 2 183.012 0.54
183.9958 C8H4ClFNO+ 2 183.996 -1.07
185.0384 C10H4FN3+ 3 185.0384 0.29
186.0461 C10H5FN3+ 3 186.0462 -0.39
187.0303 C10H4FN2O+ 3 187.0302 0.23
188.038 C10H5FN2O+ 3 188.038 -0.17
189.0458 C10H6FN2O+ 3 189.0459 -0.36
190.0302 C7H8ClFN2O+ 2 190.0304 -0.69
190.0411 C9H5FN3O+ 4 190.0411 -0.3
190.0495 C5H7FN4O3+ 3 190.0497 -1
191.0249 C9H4FN2O2+ 5 191.0251 -1.37
195.0121 C9H5ClFN2+ 2 195.012 0.46
195.0329 C9H6FNO3+ 3 195.0326 1.63
197.0631 C13H8FN+ 1 197.0635 -2.07
198.0296 C10H4N3O2+ 4 198.0298 -1.18
200.0485 C6H12ClFNO3+ 4 200.0484 0.57
202.0408 C10H5FN3O+ 5 202.0411 -1.76
202.0523 C14H6N2+ 2 202.0525 -1.04
203.0248 C10H6ClN3+ 4 203.0245 1.35
204.0329 C10H5FN2O2+ 4 204.033 -0.13
205.0407 C10H6FN2O2+ 4 205.0408 -0.25
205.0608 C10H9N2O3+ 2 205.0608 -0.04
213.0337 C8H7ClFN4+ 5 213.0338 -0.56
214.0067 C9H6ClFNO2+ 2 214.0066 0.74
214.0409 C11H5FN3O+ 6 214.0411 -1.2
214.061 C11H8N3O2+ 4 214.0611 -0.43
215.0253 C11H4FN2O2+ 4 215.0251 0.83
215.0487 C11H6FN3O+ 6 215.0489 -0.94
218.036 C10H5FN3O2+ 7 218.036 -0.37
220.028 C10H5FN2O3+ 4 220.0279 0.54
223.0068 C10H5ClFN2O+ 3 223.0069 -0.29
223.0668 C14H8FN2+ 1 223.0666 0.79
225.0586 C14H8FNO+ 2 225.0584 0.52
228.044 C11H5FN4O+ 6 228.0442 -0.97
229.0282 C11H4FN3O2+ 7 229.0282 -0.16
229.0518 C11H6FN4O+ 6 229.052 -0.9
230.0361 C11H5FN3O2+ 6 230.036 0.34
232.0522 C8H10ClFN4O+ 5 232.0522 0.09
232.063 C15H8N2O+ 3 232.0631 -0.45
239.0016 C10H5ClFN2O2+ 3 239.0018 -0.75
239.0373 C14H8ClN2+ 5 239.0371 1.04
239.9853 C13HFO4+ 5 239.9853 -0.16
240.0441 C12H5FN4O+ 5 240.0442 -0.21
241.0171 C13H4FNO3+ 3 241.017 0.65
241.0522 C17H7NO+ 5 241.0522 -0.15
244.0522 C9H10ClFN4O+ 6 244.0522 0.01
246.031 C11H5FN3O3+ 6 246.0309 0.14
251.0617 C15H8FN2O+ 3 251.0615 0.93
257.047 C12H6FN4O2+ 6 257.0469 0.35
262.0537 C16H7FN2O+ 4 262.0537 0.03
263.0607 C19H7N2+ 2 263.0604 1.16
266.0123 C14H5ClN3O+ 5 266.0116 2.76
267.0335 C12H9ClFN2O2+ 2 267.0331 1.39
274.0618 C13H11ClN4O+ 6 274.0616 0.62
277.0647 C16H8FN3O+ 7 277.0646 0.28
278.0724 C16H9FN3O+ 7 278.0724 -0.17
279.0565 C16H8FN2O2+ 5 279.0564 0.31
280.0644 C16H9FN2O2+ 5 280.0643 0.51
286.0609 C17H8N3O2+ 5 286.0611 -0.6
298.0608 C18H8N3O2+ 5 298.0611 -1.08
301.072 C17H9N4O2+ 5 301.072 -0.04
306.0672 C17H9FN3O2+ 7 306.0673 -0.3
312.0342 C21H9ClO+ 4 312.0336 1.62
313.0723 C18H9N4O2+ 6 313.072 0.89
315.0335 C16H9ClFN2O2+ 3 315.0331 1.37
318.0674 C18H9FN3O2+ 7 318.0673 0.28
320.0223 C17H7ClN3O2+ 5 320.0221 0.47
331.0627 C18H8FN4O2+ 5 331.0626 0.24
340.0284 C17H8ClFN3O2+ 4 340.0284 0.03
342.0444 C17H10ClFN3O2+ 4 342.044 1.2
367.0398 C18H9ClFN4O2+ 4 367.0393 1.4
PK$NUM_PEAK: 188
PK$PEAK: m/z int. rel.int.
64.018 103119.4 2
65.0385 2516147.6 49
69.9923 851302 16
73.0196 141218.1 2
75.0229 1233646.2 24
77.0385 228213.8 4
78.0337 1159219.7 22
79.0178 183208.2 3
79.0417 573188.3 11
79.0542 443380.3 8
80.0495 428496.3 8
81.0335 791444.9 15
86.0237 122981.2 2
86.9877 591198.6 11
86.9995 558631.1 11
89.0385 160173.2 3
90.0338 5073573.5 99
91.0416 432704.1 8
91.0541 171163.3 3
92.0257 741995.5 14
92.0495 838116 16
93.0334 1474494.8 29
94.0413 589353.4 11
95.0491 2583385.5 50
96.0443 449545.9 8
98.9995 833594.1684 16
102.0338 1160056.1 22
104.0495 1391424.3 27
105.0336 935851.9 18
105.0448 881023.5 17
106.0287 1578974.1 31
106.0525 407020.8 8
107.0292 488178 9
108.0443 241547.7 4
110.9993 881801.6 17
111.044 2485452.4 48
112.0074 284473.4 5
113.0396 149693.4 2
116.0368 247104.9 4
116.0494 134136.6 2
117.0447 484210.9 9
117.0572 206148.3 4
118.0285 180381.8 3
118.0525 218727.7 4
119.0364 924175.1501 18
120.0444 6310559.6 124
121.0321 388877.7 7
121.0395 579427.4 11
122.04 2046530.3 40
123.0352 513827.5 10
128.0023 915352.5 18
129.01 4997884.5 98
129.0447 4049559.8 79
130.0289 3535267 69
130.0399 5488186.1 108
131.0602 239327.8 4
132.0245 289595.6 5
132.0443 1155661.7 22
132.0557 145195.5 2
133.032 743637.1 14
133.0395 775586.8 15
134.0237 169851.9 3
134.0401 1056526 20
134.0473 138635.2 2
134.0599 384408.6 7
135.0241 119134.8 2
137.0027 440095.3 8
138.0105 18485776.9 364
138.9945 2170678.3 42
139.0057 7237854.5 142
140.9903 712658.1 14
142.0401 664520.8 13
143.0055 135630.9 2
144.0318 921061.1 18
144.0556 486831.8 9
145.0397 7313435.6 144
146.0237 745272.4023 14
147.0354 525320.3 10
147.0554 243143.3 4
147.9949 159211.7 3
149.0272 166634.5 3
149.0509 143754.1 2
150.0349 13180220.8 259
151.0058 1124318.4 22
151.0428 154913 3
154.04 1163717.8 22
154.9894 201415.7 3
157.0396 774123.5 15
159.0356 896968.8 17
160.0268 1334447.9 26
160.0431 1202723.1 23
160.0501 314701.4 6
161.0273 722380.7 14
161.0345 2248244.8 44
162.0351 908733 17
162.0423 1423075.5 28
163.0055 1223115.604 24
163.043 339900.7 6
163.0502 1331651.7 26
164.0341 4980015.3 98
165.0459 465210.3 9
166.0055 486975.9 9
168.001 4104952.1 80
168.0454 215875.5 4
169.0398 195420.1 3
170.0348 1471358.4 28
172.0503 102489.7 2
174.0462 582438.4 11
175.0302 2737905.9 53
176.0378 857885.2 16
177.0459 156623.1 3
178.0298 8709272.2 171
179.0007 2150152 42
179.0376 153384.5 3
182.0351 464480.3 9
183.0121 175230.7 3
183.9958 825188.9 16
185.0384 198275.6 3
186.0461 225619 4
187.0303 165275.7 3
188.038 50713105.4 999
189.0458 871299.8 17
190.0302 131880 2
190.0411 671276.1 13
190.0495 201704.3 3
191.0249 1053095.5 20
195.0121 172240.3 3
195.0329 154122.5 3
197.0631 183532.9 3
198.0296 387729.6 7
200.0485 135194.2 2
202.0408 860707.1 16
202.0523 126850.6 2
203.0248 229876.5 4
204.0329 158407.5 3
205.0407 1802683.5 35
205.0608 1052797.7 20
213.0337 215490.2 4
214.0067 1025202.6 20
214.0409 706560.5 13
214.061 149894.3 2
215.0253 171118.4 3
215.0487 160089.2 3
216.057 567953.3582 11
218.036 428388.4 8
220.028 923834.8 18
223.0068 217132.5 4
223.0668 286562 5
225.0586 1083460.8 21
228.044 516060.4 10
229.0282 927630.2 18
229.0518 229401.8 4
230.0361 4290678.2 84
232.0522 203717.5 4
232.063 234207.9 4
239.0016 152557 3
239.0373 178185 3
239.9853 104653.7 2
240.0441 686659.9 13
241.0171 158392.7 3
241.0522 752758.1 14
244.0522 158782.6 3
246.031 1000434.7 19
251.0617 538657.8 10
257.047 172883.7 3
262.0537 401315.6 7
263.0607 154465.2 3
266.0123 706179 13
267.0335 153427.4 3
274.0618 583878.8 11
277.0647 585997.8 11
278.0724 1241680.1 24
279.0565 1214793.3 23
280.0644 1370642.3 27
286.0609 167393.8 3
298.0608 191194.4 3
301.072 178966 3
304.0524 620133.8142 12
306.0672 13016805.5 256
312.0342 137161 2
313.0723 236872.5 4
315.0335 711602.6 14
318.0674 1545288.4 30
320.0223 197435.3 3
331.0627 1568034.2 30
340.0284 1785747.1 35
342.0444 479415.6 9
367.0398 542807.5 10
//
