ACCESSION: MSBNK-Eawag-EQ305806
RECORD_TITLE: Fluoxastrobin; LC-ESI-QFT; MS2; CE: 90; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 (nominal)
AC$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: splash10-002r-2900000000-72f9f69d365bb654e647
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0182 C4H2N+ 1 64.0182 0.38
64.0308 C5H4+ 2 64.0308 0.13
65.0386 C5H5+ 2 65.0386 0.21
66.0464 C5H6+ 2 66.0464 0.43
69.9923 C2NO2+ 1 69.9924 -0.92
70.0088 C3HFN+ 1 70.0088 0.09
72.9839 C3H2Cl+ 1 72.984 -1.02
73.0196 C2H2FN2+ 1 73.0197 -0.17
74.015 C6H2+ 2 74.0151 -0.83
75.0229 C6H3+ 2 75.0229 -0.35
77.0385 C6H5+ 2 77.0386 -0.86
78.0338 C5H4N+ 2 78.0338 -0.33
79.0178 C5H3O+ 2 79.0178 -0.52
79.0417 C5H5N+ 2 79.0417 0.37
79.0542 C6H7+ 2 79.0542 0.04
80.0495 C5H6N+ 2 80.0495 0.18
81.0335 C5H5O+ 2 81.0335 -0.01
84.9839 C4H2Cl+ 1 84.984 -0.64
86.0036 C3HFNO+ 1 86.0037 -0.79
86.9877 C3FO2+ 1 86.9877 0.19
86.9995 C4H4Cl+ 1 86.9996 -0.62
89.0385 C7H5+ 2 89.0386 -0.75
90.0338 C6H4N+ 2 90.0338 -0.62
91.0416 C6H5N+ 2 91.0417 -0.78
91.0542 C7H7+ 2 91.0542 -0.73
92.0256 C6H4O+ 2 92.0257 -0.94
92.0494 C6H6N+ 2 92.0495 -0.28
93.0334 C6H5O+ 2 93.0335 -0.66
94.0413 C6H6O+ 2 94.0413 -0.39
95.0491 C6H7O+ 2 95.0491 -0.33
96.0445 C5H6NO+ 3 96.0444 0.73
97.0521 C5H7NO+ 2 97.0522 -0.78
98.9996 C5H4Cl+ 2 98.9996 -0.14
102.0338 C7H4N+ 2 102.0338 -0.25
103.0416 C7H5N+ 2 103.0417 -0.49
104.0495 C7H6N+ 2 104.0495 -0.15
105.0335 C7H5O+ 3 105.0335 -0.01
105.0447 C6H5N2+ 1 105.0447 0.24
106.0288 C6H4NO+ 3 106.0287 0.28
107.0292 C7H4F+ 1 107.0292 0.05
109.0323 C6H4FN+ 1 109.0322 0.47
110.9995 C6H4Cl+ 2 110.9996 -0.76
111.044 C6H7O2+ 3 111.0441 -0.23
112.0075 C6H5Cl+ 2 112.0074 0.9
113.0397 C6H6FO+ 2 113.0397 -0.35
115.0416 C8H5N+ 2 115.0417 -0.53
116.0368 C7H4N2+ 1 116.0369 -0.77
116.0495 C8H6N+ 2 116.0495 0.3
117.0446 C7H5N2+ 1 117.0447 -1.15
117.057 C3H6FN4+ 2 117.0571 -1.2
118.0287 C7H4NO+ 3 118.0287 -0.59
118.0522 C7H6N2+ 1 118.0525 -2.71
119.0365 C7H5NO+ 3 119.0366 -0.63
120.0444 C7H6NO+ 3 120.0444 -0.25
121.0323 C7H4FN+ 1 121.0322 0.26
121.0393 C6H5N2O+ 1 121.0396 -2.64
122.04 C7H5FN+ 1 122.0401 -0.6
123.0352 C6H4FN2+ 1 123.0353 -0.92
125.0151 C2H5ClFN3+ 3 125.0151 0.28
128.0023 C6H5ClO+ 2 128.0023 -0.26
128.0369 C8H4N2+ 1 128.0369 -0.15
129.0101 C6H6ClO+ 3 129.0102 -0.38
129.0447 C8H5N2+ 1 129.0447 -0.42
130.029 C5H7ClN2+ 3 130.0292 -1.83
130.04 C7H4N3+ 1 130.04 -0.1
132.0244 C8H3FN+ 1 132.0244 0.05
133.0322 C8H4FN+ 1 133.0322 -0.07
134.0237 C7H4NO2+ 3 134.0237 0.26
134.0401 C8H5FN+ 1 134.0401 0.12
134.0476 C7H6N2O+ 2 134.0475 0.86
137.0026 C7H4ClN+ 4 137.0027 -0.57
138.0105 C7H5ClN+ 5 138.0105 -0.02
138.9946 C7H4ClO+ 2 138.9945 0.66
139.0057 C6H4ClN2+ 3 139.0058 -0.52
140.037 C9H4N2+ 1 140.0369 0.57
140.9901 C7H3ClF+ 1 140.9902 -0.51
142.0402 C8H4N3+ 1 142.04 1.52
143.0061 C7H5ClF+ 1 143.0058 1.94
143.0366 C9H5NO+ 3 143.0366 -0.04
144.0318 C8H4N2O+ 2 144.0318 0.18
145.0397 C8H5N2O+ 2 145.0396 0.28
146.0234 C3H3FN4O2+ 2 146.0235 -0.58
147.0354 C8H4FN2+ 1 147.0353 0.73
147.0553 C8H7N2O+ 2 147.0553 -0.27
147.9949 C8H3ClN+ 4 147.9949 0.25
149.0512 C8H6FN2+ 1 149.051 1.39
150.035 C8H5FNO+ 2 150.035 -0.06
151.0058 C7H4ClN2+ 4 151.0058 -0.01
151.0428 C8H6FNO+ 2 151.0428 0.31
154.0401 C9H4N3+ 1 154.04 0.5
154.9895 C7H4ClO2+ 3 154.9894 0.17
155.024 C9H3N2O+ 2 155.024 0.13
155.0348 C4H8FO5+ 3 155.035 -1.34
157.0396 C9H5N2O+ 2 157.0396 -0.12
158.0476 C9H6N2O+ 2 158.0475 0.67
159.0354 C9H4FN2+ 1 159.0353 0.67
160.0269 C8H4N2O2+ 2 160.0267 1.26
160.0432 C9H5FN2+ 1 160.0431 0.39
161.0271 C9H4FNO+ 2 161.0271 -0.02
161.0344 C8H5N2O2+ 2 161.0346 -1.02
162.0351 C9H5FNO+ 2 162.035 1.06
162.0424 C8H6N2O2+ 2 162.0424 0.01
163.0057 C8H4ClN2+ 4 163.0058 -0.14
163.0429 C9H6FNO+ 2 163.0428 0.71
163.05 C8H7N2O2+ 2 163.0502 -1.5
164.0011 C7H3ClN3+ 3 164.001 0.48
164.0339 C3H5FN4O3+ 3 164.034 -0.55
165.0221 C8H4FNO2+ 3 165.0221 0.07
165.046 C8H6FN2O+ 3 165.0459 0.56
167.0377 C8H6FNO2+ 3 167.0377 0.25
168.0011 C8H4ClFN+ 2 168.0011 -0.13
168.0317 C10H4N2O+ 2 168.0318 -0.92
168.0453 C8H7FNO2+ 3 168.0455 -1.15
169.0396 C10H5N2O+ 2 169.0396 -0.17
170.0348 C9H4N3O+ 3 170.0349 -0.28
172.0506 C9H6N3O+ 2 172.0505 0.3
174.0458 C9H5FN3+ 2 174.0462 -2.37
175.0304 C9H4FN2O+ 3 175.0302 1.21
176.0382 C9H5FN2O+ 3 176.038 0.61
177.0458 C9H6FN2O+ 3 177.0459 -0.49
177.0572 C8H6FN4+ 2 177.0571 0.28
178.0299 C9H5FNO2+ 3 178.0299 -0.13
182.035 C10H4N3O+ 2 182.0349 0.78
183.9961 C8H4ClFNO+ 2 183.996 0.51
185.0384 C10H4FN3+ 3 185.0384 0.23
186.0463 C15H6+ 2 186.0464 -0.44
188.038 C10H5FN2O+ 3 188.038 -0.07
189.0455 C10H6FN2O+ 3 189.0459 -1.94
190.0412 C9H5FN3O+ 4 190.0411 0.44
191.0249 C9H4FN2O2+ 5 191.0251 -1.27
194.0599 C13H8NO+ 3 194.06 -0.57
195.0326 C9H6FNO3+ 3 195.0326 -0.17
197.0635 C13H8FN+ 1 197.0635 -0.3
202.0523 C14H6N2+ 2 202.0525 -0.99
203.0605 C14H7N2+ 2 203.0604 0.77
204.0556 C13H6N3+ 2 204.0556 0.03
205.0407 C10H6FN2O2+ 4 205.0408 -0.35
215.0608 C15H7N2+ 2 215.0604 1.88
220.0278 C10H5FN2O3+ 5 220.0279 -0.37
222.0587 C14H7FN2+ 1 222.0588 -0.35
223.0663 C14H8FN2+ 1 223.0666 -1.45
225.0585 C14H8FNO+ 2 225.0584 0.38
229.0281 C11H4FN3O2+ 7 229.0282 -0.33
231.0551 C15H7N2O+ 3 231.0553 -0.73
232.0626 C15H8N2O+ 4 232.0631 -2.04
239.0361 C12H4FN4O+ 6 239.0364 -1.07
241.0524 C17H7NO+ 4 241.0522 0.77
248.0617 C15H7FN3+ 3 248.0619 -0.53
251.0615 C15H8FN2O+ 4 251.0615 0.09
263.0613 C16H8FN2O+ 4 263.0615 -0.83
279.0565 C16H8FN2O2+ 5 279.0564 0.21
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
64.0182 682591.8 29
64.0308 592073.1 25
65.0386 5412912.3 234
66.0464 1209752 52
69.9923 1013660.3 43
70.0088 160955.3 6
72.9839 289928.1 12
73.0196 537927.7 23
74.015 1441944.2 62
75.0229 13206331.7 570
76.0181 702653.8008 30
76.0307 650178.2817 28
77.0385 1454147.3 62
78.0338 2170324.1 93
79.0178 442921.5 19
79.0417 695679.1 30
79.0542 101489.4 4
80.0495 281065.5 12
81.0335 1559572.8 67
83.0291 474675.739 20
84.9839 635124.3 27
86.0036 101166.1 4
86.9877 461566.3 19
86.9995 1687336.9 72
89.0385 479897.9 20
90.0338 7187788.4 310
91.0416 1865505.9 80
91.0542 149171.4 6
92.0256 2405712 104
92.0494 1858122.8 80
93.0334 1693570.3 73
94.0413 1575856 68
95.0291 430646.5441 18
95.0491 6116683 264
96.0445 797471.7 34
97.0521 204026.4 8
98.9996 2315249.1 100
100.0182 447847.3179 19
102.0338 5765473 249
103.0416 892523.2 38
104.0495 650888 28
105.0335 5929863.5 256
105.0447 2198571.9 95
106.0212 244185.4849 10
106.0288 1791749.7 77
107.0292 2892850.2 125
108.0442 385249.4256 16
109.0323 762195.4 32
110.9995 3173166.1 137
111.044 3495816.1 151
112.0075 244340.4 10
113.0397 2197369.9 95
114.0336 1124308.071 48
115.0416 1618779.4 69
116.0368 1402997.8 60
116.0495 209246.9 9
117.0446 1172590.5 50
117.057 123286.6 5
118.0287 582326.6 25
118.0522 239651.2 10
119.0365 1386155.9 59
120.0444 10503122.8 454
121.0323 1855515.3 80
121.0393 911498.5 39
122.04 4429661.2 191
123.0352 3129403.7 135
125.0151 164474.6 7
128.0023 1080555.5 46
128.0369 779830.4 33
129.0101 10862386.4 469
129.0447 9327928.4 403
130.029 2571800.3 111
130.04 16919031.5 731
132.0244 2253364.4 97
132.0442 495345.0688 21
133.0322 6319493.1 273
134.0237 149337.7 6
134.0401 1655034.3 71
134.0476 236828.7 10
137.0026 485732.6 21
137.0272 441621.3534 19
137.0469 420041.371 18
138.0105 6427171.9 277
138.9946 2223888.8 96
139.0057 15874384.9 686
140.037 787894.2 34
140.9901 2116019.7 91
141.0445 352540.0612 15
142.0402 247164.5 10
143.0061 132162.3 5
143.0366 192467.4 8
144.0318 1020969.2 44
145.0397 2411515.6 104
146.0234 141205.6 6
147.0354 1213661.4 52
147.0553 737294.1 31
147.9949 246994.9 10
149.0274 517469.5705 22
149.0512 184711.2 7
150.035 11171950.7 483
151.0058 437670.3 18
151.0428 1374314 59
154.0401 1208826.7 52
154.9895 386703.6 16
155.024 117932.7 5
155.0348 118060.2 5
157.0396 473175.5 20
158.0476 186365.8 8
159.0354 1412113.7 61
160.0269 222207.8 9
160.0432 4370462.6 188
161.0271 2195052.4 94
161.0344 577168.6 24
162.0351 400715.9 17
162.0424 422720.6 18
163.0057 234691.3 10
163.0429 99937.5 4
163.05 216541.5 9
164.0011 152925.1 6
164.0339 986406.1 42
165.0221 114994.7 4
165.046 462239.8 19
167.0377 186802.6 8
168.0011 3417919 147
168.0317 377283.1 16
168.0453 183631.6 7
169.0396 3287285.1 142
170.0348 181533.8 7
170.0525 651993.094 28
172.0506 117389.4 5
174.0458 248675.7 10
175.0304 1691383.9 73
176.0382 200217.8 8
177.0458 372327.7 16
177.0572 958822.9 41
178.0299 1572534.9 67
182.035 225177.4 9
183.9961 206901.6 8
185.0384 243927.9 10
186.0463 176215.3 7
188.038 23106662.6 999
189.0455 206370.5 8
190.0412 172781.1 7
191.0249 393621.1 17
194.0599 463062.2 20
195.0326 416493.5 18
196.0566 702574.134 30
197.0635 710271.2 30
202.0523 125212.4 5
203.0605 662294.5 28
204.0556 185035.7 7
205.0407 472036 20
208.056 450481.296 19
215.0608 170592.4 7
220.0278 1500165.2 64
221.0462 465810.9661 20
222.0587 174076.3 7
223.0663 1076420 46
224.0504 473563.0091 20
225.0585 497585.5 21
229.0281 196894.7 8
230.0362 1342700.737 58
230.0715 468166.0564 20
231.0551 339304.7 14
232.0626 418465.5 18
239.0361 114640 4
241.0524 116845.9 5
248.0617 462540.1 19
250.0537 680024.817 29
251.0615 1684854.2 72
263.0613 475559.6 20
279.0565 895120 38
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