ACCESSION: MSBNK-CASMI_2016-SM846202
RECORD_TITLE: Fluoxastrobin; LC-ESI-QFT; MS2; CE: 35 NCE; R=35000; [M+H]+
DATE: 2016.12.12
AUTHORS: Krauss M, Schymanski EL, Weidauer C, Schupke H, UFZ and Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2016 UFZ/Eawag
PUBLICATION: Schymanski, E. L.; Ruttkies, C.; Krauss, M.; Brouard, C.; Kind, T.; Dührkop, K.; Allen, F.; Vaniya, A.; Verdegem, D.; Böcker, S.; et al. Critical Assessment of Small Molecule Identification 2016: Automated Methods. Journal of Cheminformatics 2017, 9 (1). DOI:10.1186/s13321-017-0207-1
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 8462
CH$NAME: Fluoxastrobin
CH$NAME: (E)-1-[2-[6-(2-chlorophenoxy)-5-fluoropyrimidin-4-yl]oxyphenyl]-1-(5,6-dihydro-1,4,2-dioxazin-3-yl)-N-methoxymethanimine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H16ClFN4O5
CH$EXACT_MASS: 458.07933
CH$SMILES: CO\N=C(\C1=NOCCO1)C1=C(OC2=C(F)C(OC3=C(Cl)C=CC=C3)=NC=N2)C=CC=C1
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$LINK: CHEBI
83253
CH$LINK: PUBCHEM
CID:11048796
CH$LINK: INCHIKEY
UFEODZBUAFNAEU-NLRVBDNBSA-N
CH$LINK: CHEMSPIDER
9223963
CH$LINK: COMPTOX
DTXSID2034625
AC$INSTRUMENT: Q Exactive Plus 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 35 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex C18 EVO 2.6 um, 2.1x50 mm, precolumn 2.1x5 mm, Phenomenex
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.998 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 330.0801
MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1
PK$SPLASH: splash10-0570-1921700000-748c739c23362939c457
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
63.0231 C5H3+ 1 63.0229 2.67
65.0387 C5H5+ 2 65.0386 1.68
69.9925 C2NO2+ 1 69.9924 2.28
73.0196 C2H2FN2+ 1 73.0197 -0.09
73.0285 C3H5O2+ 1 73.0284 1.56
75.0229 C6H3+ 2 75.0229 -0.18
77.0386 C6H5+ 2 77.0386 -0.08
78.0338 C5H4N+ 2 78.0338 -0.03
79.0418 C5H5N+ 2 79.0417 1.63
79.0542 C6H7+ 2 79.0542 -0.05
80.0495 C5H6N+ 2 80.0495 0
81.0336 C5H5O+ 3 81.0335 1.04
86.0238 C3H4NO2+ 2 86.0237 1.82
86.9877 C3FO2+ 1 86.9877 -0.05
86.9997 C4H4Cl+ 1 86.9996 0.79
90.0338 C6H4N+ 2 90.0338 0.22
91.019 C3H4FO2+ 1 91.019 -0.23
91.0418 C6H5N+ 2 91.0417 1.95
91.0542 C7H7+ 2 91.0542 0
92.0256 C6H4O+ 2 92.0257 -1.01
92.0496 C6H6N+ 2 92.0495 0.92
93.0335 C6H5O+ 3 93.0335 0.46
94.0413 C6H6O+ 2 94.0413 -0.04
95.0492 C6H7O+ 3 95.0491 0.6
96.0443 C5H6NO+ 2 96.0444 -0.89
97.0035 ClH4N3O+ 2 97.0037 -2.1
98.9996 C5H4Cl+ 2 98.9996 0.28
102.0337 C2H3FN4+ 2 102.0336 0.91
104.0141 C3H3FNO2+ 1 104.0142 -0.86
104.0495 C7H6N+ 2 104.0495 0.51
105.0336 C7H5O+ 3 105.0335 0.71
105.0448 C6H5N2+ 1 105.0447 0.46
106.0288 C6H4NO+ 3 106.0287 0.58
106.0526 C6H6N2+ 1 106.0525 0.75
106.0653 C7H8N+ 2 106.0651 1.37
107.0292 C7H4F+ 1 107.0292 0.82
107.0494 C4H10ClN+ 3 107.0496 -1.85
108.0445 C6H6NO+ 3 108.0444 0.65
110.9998 C6H4Cl+ 2 110.9996 1.69
111.0441 C6H7O2+ 3 111.0441 0.23
112.0076 C6H5Cl+ 2 112.0074 1.27
113.0398 C6H6FO+ 2 113.0397 1.02
115.0419 C8H5N+ 2 115.0417 2.28
116.037 C7H4N2+ 1 116.0369 0.52
117.0448 C7H5N2+ 1 117.0447 0.58
117.0575 C8H7N+ 2 117.0573 1.34
118.0289 C7H4NO+ 3 118.0287 1.67
118.0525 C7H6N2+ 1 118.0525 -0.06
119.0366 C7H5NO+ 3 119.0366 0.31
120.0444 C7H6NO+ 3 120.0444 0.38
121.0396 C6H5N2O+ 2 121.0396 -0.16
122.0401 C7H5FN+ 1 122.0401 0.31
123.0354 C6H4FN2+ 1 123.0353 1.01
125.0155 C7H6Cl+ 2 125.0153 1.8
125.0598 C7H9O2+ 3 125.0597 0.5
126.0107 C6H5ClN+ 3 126.0105 1.27
128.0024 C6H5ClO+ 2 128.0023 0.76
129.01 CH5ClFN3O+ 3 129.01 0.17
129.0448 C8H5N2+ 1 129.0447 0.44
130.029 C8H4NO+ 3 130.0287 1.87
130.04 C7H4N3+ 2 130.04 0.09
130.0524 C8H6N2+ 1 130.0525 -1.45
131.0605 C8H7N2+ 1 131.0604 0.76
132.0244 C8H3FN+ 1 132.0244 0.18
132.0291 C4H6NO4+ 2 132.0291 -0.17
132.0444 C8H6NO+ 3 132.0444 0.32
132.0556 C7H6N3+ 2 132.0556 -0.51
133.0324 C8H4FN+ 1 133.0322 1.54
133.0397 C7H5N2O+ 2 133.0396 0.32
133.0521 C8H7NO+ 3 133.0522 -0.62
134.0239 C7H4NO2+ 3 134.0237 1.72
134.0401 C8H5FN+ 1 134.0401 0.5
134.0474 C7H6N2O+ 2 134.0475 -0.14
134.0601 C8H8NO+ 3 134.06 0.64
136.0395 C7H6NO2+ 3 136.0393 1.3
138.0105 C7H5ClN+ 4 138.0105 0.14
138.9945 C7H4ClO+ 2 138.9945 0.15
139.0057 C6H4ClN2+ 4 139.0058 -0.09
140.9902 C7H3ClF+ 1 140.9902 0.36
141.0102 C7H6ClO+ 2 141.0102 0.17
142.0402 CH12ClFO4+ 2 142.0403 -0.81
143.0059 C7H5ClF+ 1 143.0058 0.78
143.0607 C9H7N2+ 1 143.0604 2.01
144.0318 C8H4N2O+ 2 144.0318 -0.01
144.0557 C8H6N3+ 2 144.0556 0.27
145.0397 C8H5N2O+ 2 145.0396 0.26
146.0239 C5H7ClN2O+ 3 146.0241 -1.63
147.0354 C8H4FN2+ 1 147.0353 0.43
147.0553 C8H7N2O+ 2 147.0553 0.03
149.0512 C8H6FN2+ 1 149.051 1.84
150.035 C8H5FNO+ 2 150.035 0.48
151.0057 C7H4ClN2+ 4 151.0058 -0.05
154.0401 C9H4N3+ 2 154.04 0.7
154.9896 C7H4ClO2+ 2 154.9894 0.92
156.0012 C7H4ClFN+ 2 156.0011 0.69
157.0398 C9H5N2O+ 2 157.0396 0.99
158.0171 C7H6ClFN+ 1 158.0167 2.37
159.0355 C9H4FN2+ 1 159.0353 1.01
160.0269 C8H4N2O2+ 2 160.0267 0.9
160.0432 C9H5FN2+ 1 160.0431 0.64
160.0505 C8H6N3O+ 3 160.0505 -0.28
161.0277 C6H7ClFN2+ 2 161.0276 0.61
161.0345 C8H5N2O2+ 2 161.0346 -0.41
162.035 C9H5FNO+ 2 162.035 0.24
162.0425 C8H6N2O2+ 2 162.0424 0.93
162.0551 C9H8NO2+ 3 162.055 0.92
162.9947 C9H4ClO+ 2 162.9945 0.89
163.0058 C8H4ClN2+ 4 163.0058 0.41
163.0501 C8H7N2O2+ 2 163.0502 -0.36
164.0342 C8H6NO3+ 3 164.0342 -0.02
165.0461 C8H6FN2O+ 3 165.0459 1.34
166.0056 C8H5ClNO+ 4 166.0054 0.96
167.0374 C8H6FNO2+ 3 167.0377 -1.61
168.0012 C8H4ClFN+ 2 168.0011 0.98
168.0456 C8H7FNO2+ 3 168.0455 0.6
170.035 C9H4N3O+ 3 170.0349 0.39
173.0345 C9H5N2O2+ 2 173.0346 -0.4
174.0463 C14H6+ 2 174.0464 -0.52
175.0304 C9H4FN2O+ 3 175.0302 0.94
176.0382 C9H5FN2O+ 3 176.038 0.7
177.0227 C6H7ClFN2O+ 2 177.0225 0.84
177.046 C9H6FN2O+ 3 177.0459 0.97
178.03 C9H5FNO2+ 3 178.0299 0.42
179.0008 C8H4ClN2O+ 4 179.0007 0.48
180.0454 C9H7FNO2+ 3 180.0455 -0.73
182.0352 C3H12ClFO5+ 4 182.0352 -0.01
182.0608 C9H11ClN2+ 4 182.0605 1.49
183.0121 C8H5ClFN2+ 2 183.012 0.78
183.9962 C8H4ClFNO+ 2 183.996 1.25
184.0504 C10H6N3O+ 4 184.0505 -0.53
185.0343 C10H5N2O2+ 3 185.0346 -1.47
186.0298 C9H4N3O2+ 3 186.0298 0.21
186.0464 C15H6+ 2 186.0464 0.23
187.0305 C7H7ClFN3+ 3 187.0307 -1.18
187.0547 C15H7+ 3 187.0542 2.45
188.0381 C10H5FN2O+ 3 188.038 0.54
189.0456 C10H6FN2O+ 3 189.0459 -1.38
190.0412 C9H5FN3O+ 5 190.0411 0.27
190.05 C10H8NO3+ 3 190.0499 0.78
191.0253 C9H4FN2O2+ 4 191.0251 0.96
195.0122 C9H5ClFN2+ 2 195.012 0.88
195.0568 C6H11ClFN3O+ 3 195.0569 -0.77
196.0502 C11H6N3O+ 5 196.0505 -1.84
198.0303 C7H7ClN4O+ 4 198.0303 -0.18
200.0272 C9H8ClFNO+ 2 200.0273 -0.68
200.0381 C11H5FN2O+ 3 200.038 0.36
201.0328 C6H11ClFO4+ 4 201.0324 1.59
202.0417 C12H9ClN+ 5 202.0418 -0.42
202.0525 C14H6N2+ 2 202.0525 -0.44
203.0254 C7H7ClFN3O+ 4 203.0256 -1.11
204.0331 C10H5FN2O2+ 4 204.033 0.56
204.0567 C10H7FN3O+ 5 204.0568 -0.29
204.0768 C10H10N3O2+ 3 204.0768 0.4
205.0409 C10H6FN2O2+ 4 205.0408 0.51
205.0609 C10H9N2O3+ 3 205.0608 0.59
207.1256 C12H17NO2+ 2 207.1254 1.02
211.0069 C9H5ClFN2O+ 2 211.0069 0.25
211.9908 C9H4ClFNO2+ 3 211.9909 -0.42
213.0334 C16H5O+ 5 213.0335 -0.37
214.0068 C9H6ClFNO2+ 2 214.0066 0.92
214.0407 C7H12ClFO4+ 5 214.0403 1.92
214.0612 C11H8N3O2+ 4 214.0611 0.53
215.0494 C8H9ClFN4+ 5 215.0494 -0.24
216.0569 C16H8O+ 5 216.057 -0.15
217.0406 C11H6FN2O2+ 5 217.0408 -0.8
218.0362 C15H6O2+ 6 218.0362 -0.06
220.0279 C10H5FN2O3+ 4 220.0279 0.16
220.0521 C7H10ClFN4O+ 6 220.0522 -0.21
221.0357 C10H6FN2O3+ 4 221.0357 0.18
221.0461 C5H13ClFNO5+ 4 221.0461 -0.06
221.9995 C10H4ClFN2O+ 2 221.9991 1.73
223.0071 C10H5ClFN2O+ 2 223.0069 0.99
223.0667 C14H8FN2+ 1 223.0666 0.58
223.9911 C10H4ClFNO2+ 2 223.9909 0.63
225.0585 C14H8FNO+ 2 225.0584 0.45
228.0442 C11H5FN4O+ 4 228.0442 0.08
228.0556 C15H6N3+ 4 228.0556 -0.07
229.028 C11H4FN3O2+ 7 229.0282 -0.87
229.0522 C16H7NO+ 4 229.0522 -0.1
230.0362 C16H6O2+ 6 230.0362 -0.32
231.0202 C11H4FN2O3+ 4 231.02 0.6
232.0524 C13H11ClNO+ 6 232.0524 0
232.0625 C6H14ClFN2O4+ 4 232.0621 1.95
239.0369 C14H8ClN2+ 4 239.0371 -0.69
240.0437 C8H12ClFNO4+ 6 240.0433 1.42
241.0182 C10H7ClFN2O2+ 1 241.0175 3.08
241.0522 C17H7NO+ 5 241.0522 0.05
242.06 C17H8NO+ 5 242.06 -0.17
243.0442 C17H7O2+ 7 243.0441 0.5
244.0516 C12H7FN3O2+ 7 244.0517 -0.41
245.0224 C11H6ClN4O+ 5 245.0225 -0.16
245.0597 C17H9O2+ 7 245.0597 -0.14
246.031 C11H5FN3O3+ 5 246.0309 0.36
247.0515 C12H8FN2O3+ 4 247.0513 0.8
248.0617 C15H7FN3+ 3 248.0619 -0.51
250.0184 C16H7ClO+ 4 250.018 1.67
251.0614 C15H8FN2O+ 4 251.0615 -0.59
252.0689 C15H9FN2O+ 4 252.0693 -1.66
255.0317 C14H8ClN2O+ 4 255.032 -0.86
256.0391 C12H5FN4O2+ 5 256.0391 0
257.0469 C12H6FN4O2+ 5 257.0469 -0.16
260.0584 C13H11ClN3O+ 4 260.0585 -0.32
261.068 C15H14ClO2+ 4 261.0677 1.17
262.0542 C13H10ClFN3+ 3 262.0542 0.07
264.0323 C15H7ClN3+ 4 264.0323 -0.15
266.013 C16H7ClO2+ 4 266.0129 0.5
267.0323 C15H8ClN2O+ 5 267.032 1.13
271.0627 C18H9NO2+ 6 271.0628 -0.27
272.0346 C14H9ClN2O2+ 5 272.0347 -0.38
274.0624 C18H10O3+ 7 274.0624 -0.13
277.0647 C21H9O+ 7 277.0648 -0.19
278.0717 C12H16ClFO4+ 6 278.0716 0.48
279.0198 C15H4FN2O3+ 5 279.02 -0.81
279.0571 C18H12ClO+ 5 279.0571 -0.24
280.0646 C13H12ClFN3O+ 4 280.0647 -0.65
281.0672 C14H9N4O3+ 3 281.0669 0.87
286.0613 C17H8N3O2+ 6 286.0611 0.63
290.0578 C15H13ClNO3+ 8 290.0578 -0.01
294.0669 C16H11ClN4+ 7 294.0667 0.61
299.0571 C14H8FN4O3+ 4 299.0575 -1.21
300.0656 C19H10NO3+ 5 300.0655 0.43
301.0724 C17H9N4O2+ 6 301.072 1.3
304.0521 C14H10ClFN4O+ 7 304.0522 -0.31
304.0754 C17H9FN4O+ 6 304.0755 -0.23
306.0674 C17H9FN3O2+ 7 306.0673 0.32
308.0231 C13H8ClFN3O3+ 6 308.0233 -0.59
312.0341 C21H9ClO+ 4 312.0336 1.61
313.0416 C21H10ClO+ 5 313.0415 0.5
313.0722 C18H9N4O2+ 5 313.072 0.55
315.0332 C16H9ClFN2O2+ 3 315.0331 0.4
318.0673 C18H9FN3O2+ 7 318.0673 -0.1
320.0225 C17H5FN2O4+ 5 320.0228 -0.79
321.0549 C14H11ClFN4O2+ 6 321.0549 0.02
321.0778 C13H17ClFNO5+ 5 321.0774 1.22
327.0453 C21H8FO3+ 5 327.0452 0.35
331.0628 C18H8FN4O2+ 6 331.0626 0.59
339.0442 C17H9ClFN4O+ 5 339.0443 -0.49
340.0288 C17H8ClFN3O2+ 4 340.0284 1.29
340.0492 C17H9FN2O5+ 6 340.049 0.53
341.0376 C19H11ClFO3+ 2 341.0375 0.27
342.0441 C17H10ClFN3O2+ 4 342.044 0.15
343.04 C21H8FO4+ 5 343.0401 -0.33
347.0327 C21H5N3O3+ 5 347.0325 0.41
349.0491 C18H8FN3O4+ 6 349.0493 -0.74
355.0393 C17H9ClFN4O2+ 4 355.0393 0
358.039 C17H10ClFN3O3+ 4 358.0389 0.27
367.0397 C18H9ClFN4O2+ 4 367.0393 1.3
368.0244 C20H10ClFO4+ 4 368.0246 -0.71
369.0555 C18H11ClFN4O2+ 4 369.0549 1.64
383.0344 C18H9ClFN4O3+ 4 383.0342 0.71
385.0505 C20H13ClFNO4+ 4 385.0512 -1.73
391.0835 C20H12FN4O4+ 1 391.0837 -0.47
397.0507 C21H13ClFNO4+ 2 397.0512 -1.26
427.0608 C20H13ClFN4O4+ 1 427.0604 0.9
428.066 C21H9FN6O4+ 3 428.0664 -0.99
459.0869 C21H17ClFN4O5+ 1 459.0866 0.65
PK$NUM_PEAK: 256
PK$PEAK: m/z int. rel.int.
63.0231 136105.9 2
65.0387 1520976.8 33
69.9925 298883.2 6
73.0196 114807.4 2
73.0285 273522.2 5
75.0229 383002.1 8
77.0386 408667.5 8
78.0338 630851.6 13
79.0418 125551.1 2
79.0542 90031.5 1
80.0495 117443.2 2
81.0336 128286 2
86.0238 308207.1 6
86.9877 107371.4 2
86.9997 328958.1 7
90.0338 2856325 62
91.019 69339 1
91.0418 71459 1
91.0542 532790.6 11
92.0256 118945.2 2
92.0496 336645.6 7
93.0335 1068290.5 23
94.0413 95686 2
95.0492 846308.3 18
96.0443 88058.1 1
97.0035 77437.8 1
98.9996 458609.9 10
102.0337 403592.1 8
104.0141 62331.1 1
104.0495 1124428.4 24
105.0336 345903 7
105.0448 511906.7 11
106.0288 1128166.6 24
106.0526 103475.1 2
106.0653 63836.8 1
107.0292 89095.2 1
107.0494 104865.6 2
108.0445 224368.9 4
110.9998 316676.1 6
111.0441 794322.6 17
112.0076 131815 2
113.0398 73906.7 1
115.0419 75422.9 1
116.037 95305.5 2
117.0448 128717.1 2
117.0575 255868.9 5
118.0289 102626 2
118.0525 84306.5 1
119.0366 661096.3 14
120.0444 4254808.5 93
121.0396 115393.6 2
122.0401 842558.2 18
123.0354 133948.7 2
125.0155 68158.5 1
125.0598 130769.4 2
126.0107 97590.5 2
128.0024 376205.4 8
129.01 1774872.9 38
129.0448 1550190.2 33
130.029 1423588.4 31
130.04 2062753.2 45
130.0524 112031 2
131.0605 122579.1 2
132.0244 78365.5 1
132.0291 69839.1 1
132.0444 832510.4 18
132.0556 224542 4
133.0324 269955.7 5
133.0397 311892.7 6
133.0521 68218.5 1
134.0239 97477.1 2
134.0401 337860.4 7
134.0474 97386.4 2
134.0601 358892.1 7
136.0395 337442.6 7
138.0105 9299776 203
138.9945 662405.1 14
139.0057 2784218 60
140.9902 102272.8 2
141.0102 91458.4 2
142.0402 264675 5
143.0059 124013.8 2
143.0607 74041.1 1
144.0318 575692.8 12
144.0557 440050.5 9
145.0397 4906326 107
146.0239 360818.6 7
147.0354 210984.6 4
147.0553 214044.9 4
149.0512 75706.4 1
150.035 4427957 96
151.0057 400468.5 8
154.0401 546512.9 11
154.9896 260796.5 5
156.0012 108462.4 2
157.0398 268241.8 5
158.0171 83874.4 1
159.0355 337106.3 7
160.0269 411067.1 8
160.0432 400564.7 8
160.0505 289608.2 6
161.0277 150029.8 3
161.0345 1225984.9 26
162.035 483897.7 10
162.0425 637277.8 13
162.0551 345307.5 7
162.9947 56328.9 1
163.0058 704758.4 15
163.0501 652861.9 14
164.0342 3366507 73
165.0461 101541.1 2
166.0056 333224.4 7
167.0374 70911.1 1
168.0012 1380878 30
168.0456 75662.8 1
170.035 999121.3 21
173.0345 69702.4 1
174.0463 244602 5
175.0304 1489433.9 32
176.0382 1217537.8 26
177.0227 71095.5 1
177.046 128047.5 2
178.03 3316814 72
179.0008 1967780.5 43
180.0454 79993.9 1
182.0352 60076.3 1
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//
