ACCESSION: MSBNK-Athens_Univ-AU259005
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; CE: 50 eV; R=35000; [M+H]+
DATE: 2019.05.29
AUTHORS: Nikiforos Alygizakis, Katerina Galani, Nikolaos Thomaidis, University of Athens
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2019 Department of Chemistry, University of Athens
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 2590
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$EXACT_MASS: 458.0793255
CH$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: Bruker maXis Impact
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 50 eV
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME Acclaim RSLC C18 2.2um, 2.1x100mm, Thermo
AC$CHROMATOGRAPHY: FLOW_GRADIENT 99/1 at 0-1 min, 61/39 at 3 min, 0.1/99.9 at 14-16 min, 99/1 at 16.1-20 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 uL/min at 0-3 min, 400 uL/min at 14 min, 480 uL/min at 16-19 min, 200 uL/min at 19.1-20 min
AC$CHROMATOGRAPHY: RETENTION_TIME 9.999 min
AC$CHROMATOGRAPHY: SOLVENT A 90:10 water:methanol with 0.01% formic acid and 5mM ammonium formate
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.01% formic acid and 5mM ammonium formate
MS$FOCUSED_ION: BASE_PEAK 459.087
MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: RECALIBRATE identity on assigned fragments and MS1
MS$DATA_PROCESSING: WHOLE RMassBank 2.10.1
PK$SPLASH: splash10-000i-0911000000-2a604dabecb7f2de5981
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
110.9989 C4FN2O+ 5 110.9989 -0.46
119.0357 C5H3N4+ 9 119.0352 3.9
120.0432 C5H4N4+ 10 120.043 0.86
122.0393 C7H5FN+ 5 122.0401 -6.55
128.0013 C4H3ClN3+ 8 128.001 2.11
129.0082 C7HN2O+ 9 129.0083 -0.98
129.0438 C8H5N2+ 9 129.0447 -6.87
130.0278 ClH7N4O2+ 12 130.0252 20.03
130.0488 C7[13]CH5N2+ 1 130.0486 1.68
132.0231 H7[37]ClN4O2+ 1 132.0228 2.55
132.0433 C6H4N4+ 12 132.043 1.66
133.0314 C8H4FN+ 7 133.0322 -6.17
134.039 C8H5FN+ 7 134.0401 -7.93
138.0095 C4H7ClO3+ 11 138.0078 12.24
138.9933 C5H2ClN3+ 9 138.9932 0.71
139.0118 C3[13]CH7ClO3+ 1 139.0117 0.25
140.0063 C4H7[37]ClO3+ 1 140.0054 6.54
140.9897 C7H3ClF+ 2 140.9902 -3.39
142.0393 C4H11ClO3+ 11 142.0391 1.03
144.0306 C2H7FNO5+ 10 144.0303 2.57
144.0542 C2H9FN2O4+ 10 144.0541 0.95
145.0385 C5H7NO4+ 10 145.037 10.88
146.0223 C6H2N4O+ 11 146.0223 -0.32
146.0418 C4[13]CH7NO4+ 1 146.0409 6.12
147.0337 C2H9ClFN2O2+ 8 147.0331 4.23
148.0407 C5H7FNO3+ 8 148.0404 1.42
149.0263 C11H3N+ 10 149.026 2.29
149.0492 C2H11ClFN2O2+ 8 149.0488 2.83
150.0339 C11H4N+ 11 150.0338 0.34
151.0044 CH7ClFNO4+ 12 151.0042 1.5
151.0377 C10[13]CH4N+ 1 151.0377 -0.4
154.0388 ClFH10N3O3+ 13 154.0389 -0.65
154.9883 C5H2ClN3O+ 8 154.9881 1.42
157.039 ClFH11N2O4+ 12 157.0386 2.45
159.0344 C9H4FN2+ 7 159.0353 -5.44
160.0254 C2H9ClN2O4+ 9 160.0245 5.45
160.0416 C3H10ClFN2O2+ 9 160.0409 4.35
161.0326 C2H10ClN2O4+ 9 161.0324 1.54
162.0374 C3H6N4O4+ 8 162.0384 -6.18
163.0043 C2H7ClFNO4+ 13 163.0042 0.58
163.0476 C2H12ClN2O4+ 7 163.048 -2.39
164.033 C6H4N4O2+ 10 164.0329 0.74
165.0018 C2H7[37]ClFNO4+ 1 165.0018 -0.31
165.0421 C2H12[37]ClN2O4+ 1 165.0456 -21.17
167.9998 C5H6ClFO3+ 9 167.9984 8.24
169.0378 C4H8FNO5+ 11 169.0381 -1.5
169.9964 C5H6[37]ClFO3+ 1 169.996 2.23
170.0337 ClFH10N3O4+ 14 170.0338 -0.87
174.0443 C8H11ClO2+ 12 174.0442 0.8
175.029 C12H3N2+ 11 175.0291 -0.55
176.036 C3H10ClFN2O3+ 12 176.0358 0.88
177.0444 C12H5N2+ 11 177.0447 -2.11
178.0288 C12H4NO+ 14 178.0287 0.07
178.9995 C2H7ClFNO5+ 12 178.9991 2.2
179.0328 C11[13]CH4NO+ 1 179.0326 0.6
180.9966 C2H7[37]ClFNO5+ 1 180.9967 -0.71
182.0338 CH10ClFN3O4+ 15 182.0338 -0.44
183.9947 C6H2ClFN4+ 12 183.9947 0.17
186.0447 C9H11ClO2+ 12 186.0442 2.75
187.0294 C13H3N2+ 11 187.0291 1.63
187.0514 C7H8FN2O3+ 14 187.0513 0.36
188.0373 C13H4N2+ 11 188.0369 1.95
189.0407 C12[13]CH4N2+ 1 189.0408 -0.51
190.041 C9H5FN3O+ 13 190.0411 -0.64
191.0239 C12H3N2O+ 12 191.024 -0.5
196.0505 C11H6N3O+ 14 196.0505 -0.3
198.0287 CH10ClFN3O5+ 13 198.0288 -0.46
200.0406 C10H10ClFO+ 11 200.0399 3.44
202.0401 C4H11ClN2O5+ 14 202.0351 24.94
203.0247 C10H6ClN3+ 13 203.0245 0.9
204.0306 C4H11[37]ClN2O5+ 1 204.0327 -10.4
204.0537 C7H11ClN3O2+ 15 204.0534 1.28
205.0399 C13H5N2O+ 13 205.0396 1.12
205.0597 C10H9N2O3+ 11 205.0608 -5.07
212.047 C5H10ClFN4O2+ 16 212.0471 -0.16
213.0328 C7H11ClFO4+ 14 213.0324 1.88
214.0053 C12H5ClNO+ 16 214.0054 -0.34
214.04 C14H4N3+ 14 214.04 0.02
215.046 C8H8FN2O4+ 15 215.0463 -1.19
216.0556 C14H6N3+ 14 216.0556 -0.06
218.0362 C15H6O2+ 16 218.0362 -0.19
220.0266 C13H4N2O2+ 14 220.0267 -0.49
223.0066 C13H2FNO2+ 15 223.0064 0.9
223.9906 C13HFO3+ 13 223.9904 0.6
225.0576 C17H7N+ 17 225.0573 1.15
228.0434 C7H12ClFNO4+ 16 228.0433 0.35
229.028 C8H8ClN3O3+ 16 229.0249 13.51
230.0351 C14H4N3O+ 15 230.0349 0.86
231.0192 C8H8[37]ClN3O3+ 1 231.0225 -14.11
231.0388 C13[13]CH4N3O+ 1 231.0388 -0.04
232.0536 C10H12ClFNO2+ 17 232.0535 0.49
240.0431 C15H4N4+ 16 240.043 0.1
241.0506 C11H10FO5+ 16 241.0507 -0.52
242.0574 C14H10O4+ 16 242.0574 0.29
244.0504 C15H6N3O+ 16 244.0505 -0.4
246.0303 C11H7ClN4O+ 17 246.0303 -0.09
251.0603 C18H7N2+ 15 251.0604 -0.35
252.0674 C9H14ClFN2O3+ 15 252.0671 0.96
255.0304 C8H11ClFNO5+ 15 255.0304 0.08
257.0466 C12H6FN4O2+ 16 257.0469 -1.24
263.0625 C18H12Cl+ 16 263.0622 1.24
266.0119 C14H3FN2O3+ 14 266.0122 -1.15
274.0624 C18H10O3+ 16 274.0624 -0.25
277.0631 C19H7N3+ 17 277.0634 -1.1
278.0714 C19H8N3+ 17 278.0713 0.47
279.0553 C19H7N2O+ 15 279.0553 0.11
280.0633 C19H8N2O+ 15 280.0631 0.62
281.0671 C18[13]CH8N2O+ 1 281.067 0.26
304.0516 C17H7FN3O2+ 16 304.0517 -0.27
306.0673 C20H8N3O+ 16 306.0662 3.71
307.0701 C19[13]CH8N3O+ 1 307.0701 -0.03
313.0409 C19H6FN2O2+ 15 313.0408 0.24
315.0331 C16H9ClFN2O2+ 15 315.0331 -0.07
317.0309 C16H9[37]ClFN2O2+ 1 317.0307 0.75
318.0672 C18H10N2O4+ 16 318.0635 11.48
319.0677 C17[13]CH10N2O4+ 1 319.0674 0.99
331.0622 C18H8FN4O2+ 13 331.0626 -1.17
332.0664 C17[13]CH8FN4O2+ 1 332.0665 -0.34
340.0277 C19H10ClFO3+ 12 340.0297 -5.8
341.0325 C18[13]CH10ClFO3+ 1 341.0336 -3.17
342.0356 C19H10[37]ClFO3+ 1 342.0273 24.25
367.0391 C18H9ClFN4O2+ 11 367.0393 -0.54
383.034 C18H9ClFN4O3+ 7 383.0342 -0.38
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
110.9989 4600 6
119.0357 5832 8
120.0432 13028 18
122.0393 12176 17
128.0013 4092 5
129.0082 7708 11
129.0438 29776 42
130.0278 23848 34
130.0488 3900 5
132.0231 4604 6
132.0433 4800 6
133.0314 11000 15
134.039 10840 15
138.0095 107260 153
138.9933 13168 18
139.0118 7292 10
140.0063 28040 40
140.9897 7692 10
142.0393 3828 5
144.0306 11636 16
144.0542 4812 6
145.0385 56852 81
146.0223 15792 22
146.0418 4560 6
147.0337 7016 10
148.0407 4332 6
149.0263 4496 6
149.0492 4028 5
150.0339 132380 189
151.0044 6208 8
151.0377 10712 15
154.0388 9372 13
154.9883 3776 5
157.039 5124 7
159.0344 11428 16
160.0254 10616 15
160.0416 12140 17
161.0326 25144 35
162.0374 15560 22
163.0043 11900 16
163.0476 8508 12
164.033 30592 43
165.0018 4052 5
165.0421 4420 6
167.9998 35388 50
169.0378 3636 5
169.9964 10060 14
170.0337 15436 22
174.0443 6580 9
175.029 27920 39
176.036 9344 13
177.0444 4652 6
178.0288 100168 143
178.9995 16736 23
179.0328 8740 12
180.9966 4156 5
182.0338 4364 6
183.9947 5348 7
186.0447 4040 5
187.0294 3812 5
187.0514 3944 5
188.0373 699392 999
189.0407 60908 86
190.041 12696 18
191.0239 12180 17
196.0505 3640 5
198.0287 5280 7
200.0406 4412 6
202.0401 9048 12
203.0247 5780 8
204.0306 3688 5
204.0537 5604 8
205.0399 21476 30
205.0597 14224 20
212.047 3848 5
213.0328 4468 6
214.0053 11896 16
214.04 7712 11
215.046 3924 5
216.0556 5364 7
218.0362 5400 7
220.0266 7524 10
223.0066 4884 6
223.9906 6240 8
225.0576 11140 15
228.0434 7360 10
229.028 9468 13
230.0351 46440 66
231.0192 4816 6
231.0388 6448 9
232.0536 4112 5
240.0431 9508 13
241.0506 8640 12
242.0574 4392 6
244.0504 4408 6
246.0303 11468 16
251.0603 9248 13
252.0674 9516 13
255.0304 6496 9
257.0466 4744 6
263.0625 4460 6
266.0119 9084 12
274.0624 5424 7
277.0631 7408 10
278.0714 14036 20
279.0553 11392 16
280.0633 19008 27
281.0671 4360 6
304.0516 7680 10
306.0673 227760 325
307.0701 35784 51
313.0409 3508 5
315.0331 15372 21
317.0309 4152 5
318.0672 16936 24
319.0677 3904 5
331.0622 22996 32
332.0664 4316 6
340.0277 16784 23
341.0325 4364 6
342.0356 5364 7
367.0391 8472 12
383.034 3536 5
//
