ACCESSION: MSBNK-Eawag-EQ305805
RECORD_TITLE: Fluoxastrobin; LC-ESI-QFT; MS2; CE: 75; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 75 (nominal)
AC$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-1900000000-91470d2a315d013209e6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
64.0182 C4H2N+ 1 64.0182 0.38
64.0307 C5H4+ 2 64.0308 -0.49
65.0386 C5H5+ 2 65.0386 -0.25
66.0464 C5H6+ 2 66.0464 0.28
69.9924 C2NO2+ 1 69.9924 -0.07
70.0087 C3HFN+ 1 70.0088 -1.2
72.9839 C3H2Cl+ 1 72.984 -0.47
73.0196 C2H2FN2+ 1 73.0197 -0.58
74.0151 C6H2+ 2 74.0151 -0.02
75.0229 C6H3+ 2 75.0229 -0.75
77.0385 C6H5+ 2 77.0386 -0.6
78.0338 C5H4N+ 2 78.0338 -0.46
79.0416 C5H5N+ 2 79.0417 -0.51
79.0543 C6H7+ 2 79.0542 0.55
80.0495 C5H6N+ 2 80.0495 0.18
81.0334 C5H5O+ 2 81.0335 -1
84.9837 C4H2Cl+ 1 84.984 -2.52
86.0037 C3HFNO+ 2 86.0037 0.83
86.9876 C3FO2+ 1 86.9877 -0.62
86.9996 C4H4Cl+ 1 86.9996 -0.39
90.0338 C6H4N+ 2 90.0338 -0.51
91.0415 CH4FN4+ 2 91.0415 0.87
91.0541 C2H6FN3+ 2 91.054 0.8
92.0256 C6H4O+ 2 92.0257 -0.5
93.0334 C6H5O+ 2 93.0335 -0.55
94.0413 C6H6O+ 2 94.0413 -0.28
95.0491 C6H7O+ 2 95.0491 -0.33
96.0444 C5H6NO+ 3 96.0444 0.21
97.0522 C5H7NO+ 2 97.0522 -0.16
98.9995 C5H4Cl+ 2 98.9996 -0.55
102.0338 C7H4N+ 2 102.0338 -0.25
103.0417 C7H5N+ 2 103.0417 0.38
104.0141 C3H3FNO2+ 1 104.0142 -0.89
104.0494 C7H6N+ 2 104.0495 -0.25
105.0335 C7H5O+ 3 105.0335 0.08
105.0446 C6H5N2+ 1 105.0447 -0.9
106.0287 C6H4NO+ 3 106.0287 -0.38
106.0526 C6H6N2+ 1 106.0525 0.38
107.0292 C7H4F+ 1 107.0292 0.05
108.0443 C6H6NO+ 2 108.0444 -0.74
109.0321 C6H4FN+ 1 109.0322 -0.91
110.9995 C6H4Cl+ 2 110.9996 -0.49
111.044 C6H7O2+ 3 111.0441 -0.5
112.0074 C6H5Cl+ 2 112.0074 -0.35
113.0396 C6H6FO+ 1 113.0397 -0.7
115.0417 C8H5N+ 2 115.0417 -0.01
116.0367 C7H4N2+ 1 116.0369 -1.46
116.0491 C3H5FN4+ 2 116.0493 -1.43
117.0447 C7H5N2+ 1 117.0447 0.22
118.0285 C2H3FN4O+ 2 118.0285 -0.6
118.0524 C7H6N2+ 1 118.0525 -1.52
119.0366 C7H5NO+ 3 119.0366 0.12
120.0443 C7H6NO+ 3 120.0444 -0.5
121.0323 C7H4FN+ 1 121.0322 0.75
121.0395 C6H5N2O+ 1 121.0396 -1.4
122.0399 C7H5FN+ 1 122.0401 -0.93
123.0352 C6H4FN2+ 1 123.0353 -0.51
128.0026 C6H5ClO+ 2 128.0023 1.84
128.037 C8H4N2+ 1 128.0369 0.47
129.0101 C6H6ClO+ 3 129.0102 -0.61
129.0446 C8H5N2+ 1 129.0447 -0.73
130.0289 C8H4NO+ 3 130.0287 1.23
130.0399 C7H4N3+ 1 130.04 -0.26
131.0605 C8H7N2+ 1 131.0604 0.73
132.0245 C8H3FN+ 1 132.0244 0.43
132.0444 C8H6NO+ 3 132.0444 0.15
132.0554 C7H6N3+ 1 132.0556 -1.47
133.0322 C8H4FN+ 1 133.0322 -0.44
134.0236 C7H4NO2+ 3 134.0237 -0.33
134.04 C8H5FN+ 1 134.0401 -0.1
134.0474 C7H6N2O+ 2 134.0475 -0.33
137.0026 C7H4ClN+ 4 137.0027 -0.28
138.0105 C7H5ClN+ 5 138.0105 -0.17
138.9945 C7H4ClO+ 3 138.9945 -0.06
139.0057 C6H4ClN2+ 3 139.0058 -0.45
140.0368 C9H4N2+ 1 140.0369 -0.85
140.9901 C7H3ClF+ 1 140.9902 -0.51
142.04 C8H4N3+ 1 142.04 0.47
143.0059 C7H5ClF+ 1 143.0058 0.54
143.0366 C9H5NO+ 3 143.0366 0.17
144.0317 C8H4N2O+ 2 144.0318 -0.72
144.0556 C8H6N3+ 1 144.0556 -0.23
145.0397 C8H5N2O+ 2 145.0396 0.28
146.0234 C3H3FN4O2+ 2 146.0235 -0.44
147.0353 C8H4FN2+ 1 147.0353 0.05
147.0552 C8H7N2O+ 2 147.0553 -0.4
147.9946 C3H2ClFN4+ 3 147.9947 -0.16
149.0269 C8H4FNO+ 2 149.0271 -1.63
149.0508 C8H6FN2+ 1 149.051 -0.89
150.035 C8H5FNO+ 2 150.035 -0.12
151.0058 C7H4ClN2+ 4 151.0058 0.45
151.0429 C8H6FNO+ 2 151.0428 0.64
154.0399 C9H4N3+ 1 154.04 -0.28
154.9894 C7H4ClO2+ 3 154.9894 -0.22
155.0236 C9H3N2O+ 1 155.024 -2.45
155.0348 C4H8FO5+ 3 155.035 -1.21
156.0008 C10HFO+ 2 156.0006 1
157.0397 C9H5N2O+ 2 157.0396 0.32
158.0475 C9H6N2O+ 2 158.0475 0.23
159.0355 C9H4FN2+ 1 159.0353 0.99
160.0267 C8H4N2O2+ 2 160.0267 0.01
160.0432 C9H5FN2+ 1 160.0431 0.51
161.027 C9H4FNO+ 2 161.0271 -1.14
161.0344 C8H5N2O2+ 2 161.0346 -1.14
162.0347 C9H5FNO+ 2 162.035 -1.66
162.0423 C8H6N2O2+ 2 162.0424 -0.73
163.0056 C8H4ClN2+ 4 163.0058 -0.81
163.0431 C6H9ClFN2+ 2 163.0433 -0.92
163.0502 C8H7N2O2+ 2 163.0502 -0.02
164.001 C7H3ClN3+ 3 164.001 -0.25
164.0341 C3H5FN4O3+ 3 164.034 0.31
165.0222 C8H4FNO2+ 3 165.0221 0.8
165.0459 C8H6FN2O+ 3 165.0459 0.32
166.0055 C8H5ClNO+ 5 166.0054 0.8
167.0378 C8H6FNO2+ 3 167.0377 0.55
168.001 C8H4ClFN+ 2 168.0011 -0.31
168.0316 C10H4N2O+ 2 168.0318 -1.04
168.0453 C8H7FNO2+ 3 168.0455 -1.57
169.0395 C10H5N2O+ 2 169.0396 -0.53
170.0349 C9H4N3O+ 3 170.0349 -0.05
172.0507 C9H6N3O+ 2 172.0505 0.77
174.046 C9H5FN3+ 2 174.0462 -1.16
175.0302 C9H4FN2O+ 3 175.0302 -0.16
176.0379 C9H5FN2O+ 3 176.038 -0.87
177.0455 C9H6FN2O+ 3 177.0459 -2.13
177.0568 C8H6FN4+ 2 177.0571 -1.87
178.0298 C9H5FNO2+ 3 178.0299 -0.41
179.0005 C8H4ClN2O+ 4 179.0007 -1.04
179.0376 C9H6FNO2+ 3 179.0377 -0.38
182.0351 C10H4N3O+ 2 182.0349 0.94
183.996 C8H4ClFNO+ 2 183.996 0.29
186.0462 C10H5FN3+ 3 186.0462 0.1
187.0301 C10H4FN2O+ 3 187.0302 -0.41
188.038 C10H5FN2O+ 3 188.038 -0.39
189.0458 C10H6FN2O+ 3 189.0459 -0.41
190.0409 C9H5FN3O+ 5 190.0411 -1.3
191.0249 C9H4FN2O2+ 5 191.0251 -1.27
194.06 C13H8NO+ 3 194.06 -0.21
195.0327 C9H6FNO3+ 3 195.0326 0.29
197.0635 C13H8FN+ 1 197.0635 -0.2
198.0296 C10H4N3O2+ 4 198.0298 -1.23
200.0485 C6H12ClFNO3+ 4 200.0484 0.52
202.041 C10H5FN3O+ 6 202.0411 -0.77
202.0524 C14H6N2+ 2 202.0525 -0.64
203.0245 C10H6ClN3+ 3 203.0245 0.07
203.0603 C14H7N2+ 2 203.0604 -0.37
204.0335 C7H8ClFN3O+ 3 204.0334 0.32
212.0464 C8H7FN3O3+ 6 212.0466 -0.88
213.0337 C8H7ClFN4+ 5 213.0338 -0.13
214.0067 C9H6ClFNO2+ 2 214.0066 0.42
214.041 C11H5FN3O+ 6 214.0411 -0.54
215.0604 C15H7N2+ 2 215.0604 -0.02
220.0277 C10H5FN2O3+ 5 220.0279 -0.87
222.0591 C14H7FN2+ 1 222.0588 1.54
223.0069 C10H5ClFN2O+ 2 223.0069 0.25
223.0666 C14H8FN2+ 1 223.0666 -0.01
223.9908 C10H4ClFNO2+ 3 223.9909 -0.58
225.0584 C14H8FNO+ 3 225.0584 -0.37
228.045 C13H9ClN2+ 5 228.0449 0.32
229.0281 C11H4FN3O2+ 7 229.0282 -0.33
230.036 C11H5FN3O2+ 7 230.036 -0.27
231.0554 C15H7N2O+ 3 231.0553 0.65
232.0522 C8H10ClFN4O+ 5 232.0522 0.22
232.0631 C15H8N2O+ 3 232.0631 -0.1
239.0373 C14H8ClN2+ 5 239.0371 1.2
241.0516 C12H6FN4O+ 6 241.052 -1.81
248.0618 C15H7FN3+ 3 248.0619 -0.01
251.0614 C15H8FN2O+ 4 251.0615 -0.35
263.0612 C16H8FN2O+ 4 263.0615 -1.21
264.0318 C18H4N2O+ 4 264.0318 -0.02
266.0106 C14H5ClN3O+ 3 266.0116 -3.82
278.0721 C16H9FN3O+ 6 278.0724 -1.07
279.0566 C16H8FN2O2+ 5 279.0564 0.42
280.0645 C16H9FN2O2+ 5 280.0643 0.83
286.0611 C17H8N3O2+ 6 286.0611 -0.12
298.0607 C18H8N3O2+ 4 298.0611 -1.22
306.0673 C17H9FN3O2+ 7 306.0673 -0.04
PK$NUM_PEAK: 182
PK$PEAK: m/z int. rel.int.
64.0182 500464.6 13
64.0307 96754 2
65.0386 3582935.6 97
66.0464 466868.6 12
69.9924 747939.9 20
70.0087 125718.7 3
72.9839 150195.9 4
73.0196 581403.7 15
74.0151 197068.3 5
75.0229 4264196.4 115
77.0385 595622.2 16
78.0338 1652102.7 44
79.0416 729813.4 19
79.0543 175792.2 4
80.0495 369893.5 10
81.0334 1132376.6 30
84.9837 157167.1 4
86.0037 131162.2 3
86.9876 447906.2 12
86.9996 1280375.4 34
90.0338 4989160.4 135
91.0415 807437.7 21
91.0541 379866.8 10
92.0256 1104081.2 29
92.0494 1192463.421 32
93.0334 1657642.3 44
94.0413 558770.7 15
95.0491 2867317 77
96.0444 742944.8 20
97.0522 156586.7 4
98.9995 1622128.3 43
102.0338 2645048.1 71
103.0417 185380.2 5
104.0141 128427.5 3
104.0494 869831 23
105.0335 2759317 74
105.0446 1322282.2 35
106.0287 1536700.6 41
106.0526 104551.5 2
107.0292 1560170.3 42
108.0443 155224.8 4
109.0321 246048.5 6
110.9995 1533824.4 41
111.044 2915147.6 78
112.0074 220278.1 5
113.0396 859381.4 23
114.034 487577.8534 13
115.0417 852175.3 23
116.0367 836128.9 22
116.0491 133897.9 3
117.0447 978828.7 26
118.0285 162972.5 4
118.0524 399009.6 10
119.0366 1336663.6 36
120.0443 6904727.8 187
121.0323 921079.7 24
121.0395 583357.9 15
122.0399 3827829.4 103
123.0352 1648628.1 44
128.0026 894514.6 24
128.037 209024.4 5
129.0101 7872945.8 213
129.0446 7808816.9 211
130.0289 2784943.9 75
130.0399 10833987.5 293
131.0605 215500.7 5
132.0245 962995 26
132.0444 778656 21
132.0554 110537.3 2
133.0322 3281523.9 88
134.0236 123292.3 3
134.04 1261626.1 34
134.0474 199085.4 5
137.0026 173940 4
138.0105 11225026.5 304
138.9945 1772088.3 48
139.0057 10756229.6 291
140.0368 220526.5 5
140.9901 1023836.1 27
142.04 678273.5 18
143.0059 176079 4
143.0366 123741.7 3
144.0317 1137470.5 30
144.0556 605847 16
145.0397 3623100.8 98
146.0234 397733.5 10
147.0353 534574.5 14
147.0552 372603.9 10
147.9946 139074.8 3
149.0269 399989.7 10
149.0508 209776.4 5
150.035 14971253.2 405
151.0058 832700.8 22
151.0429 520729.3 14
154.0399 1596343.2 43
154.9894 445329.9 12
155.0236 116450 3
155.0348 120806 3
156.0008 175597 4
157.0397 674199.4 18
158.0475 117548.2 3
159.0355 1646117.4 44
160.0267 860063.3 23
160.0432 2655894.3 71
161.027 722065.4 19
161.0344 859682.2 23
162.0347 570648 15
162.0423 1237124.2 33
163.0056 235731.3 6
163.0431 193570.2 5
163.0502 925200 25
164.001 186295.7 5
164.0341 2105163.2 57
165.0222 110679 2
165.0459 820501.1 22
166.0055 393244.8 10
167.0378 405643.8 10
168.001 3857749.3 104
168.0316 196858.4 5
168.0453 399957.6 10
169.0395 1569591.6 42
170.0349 635387.9 17
172.0507 160962.1 4
174.046 425793.8 11
175.0302 2624362.5 71
176.0379 427975.3 11
177.0455 140745.5 3
177.0568 295334.7 8
178.0298 5370572.3 145
179.0005 576911.3 15
179.0376 128700.3 3
182.0351 243233 6
183.996 556692.3 15
186.0462 174057.6 4
187.0301 138056.8 3
188.038 36866061.9 999
189.0458 781007.6 21
190.0409 524346.3 14
191.0249 808165.8 21
194.06 103959 2
195.0327 165606.5 4
197.0635 427287.1 11
198.0296 121067.1 3
200.0485 109374 2
202.041 560499.7 15
202.0524 151848.4 4
203.0245 167682.2 4
203.0603 137616.5 3
204.0335 105886.2 2
205.0404 703408.1918 19
212.0464 102177 2
213.0337 177356.5 4
214.0067 154470.4 4
214.041 434903 11
215.0604 161166.7 4
220.0277 1297846.1 35
222.0591 106384.4 2
223.0069 101810.4 2
223.0666 748478.2 20
223.9908 135813.1 3
225.0584 848369.9 22
228.045 129121 3
229.0281 533208.8 14
230.036 2514500.2 68
231.0554 171380.4 4
232.0522 142211.7 3
232.0631 473377.2 12
239.0373 152727.9 4
241.0516 427143.9 11
248.0618 216005.9 5
251.0614 1337231 36
263.0612 159998.2 4
264.0318 144653.4 3
266.0106 118488.6 3
278.0721 645030.8 17
279.0566 1683552.6 45
280.0645 639895 17
286.0611 131511.5 3
298.0607 389125.2 10
306.0673 2949211.1 79
318.0681 408975.7881 11
331.0632 497548.7365 13
//
