ACCESSION: MSBNK-Athens_Univ-AU259004
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; CE: 40 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 40 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$CHROMATOGRAPHY: RETENTION_TIME 10.008 min
AC$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 459.0859
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$SPLASH: splash10-000i-0933000000-d9310383f9936102e428
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
119.0355 C5H3N4+ 9 119.0352 2.54
120.0434 CH11ClNO3+ 9 120.0422 10.31
122.0389 CH11[37]ClNO3+ 1 122.0398 -7.48
129.0085 C7HN2O+ 9 129.0083 1.01
129.0434 C2H8FNO4+ 9 129.0432 1.6
130.0278 C6H2N4+ 12 130.0274 3.36
130.0507 C2H9FNO4+ 7 130.051 -2.23
132.0432 C6H4N4+ 12 132.043 1.39
133.0322 C8H4FN+ 3 133.0322 0.04
134.0393 C8H5FN+ 7 134.0401 -5.85
134.0586 C2H11FO5+ 12 134.0585 0.68
136.0384 C5H4N4O+ 9 136.038 3.46
138.0094 C4H7ClO3+ 12 138.0078 11.15
138.9938 C5FN2O2+ 7 138.9938 -0.22
139.0117 C3[13]CH7ClO3+ 1 139.0117 -0.12
140.0062 C4H7[37]ClO3+ 1 140.0054 5.84
140.9891 C7H3ClF+ 3 140.9902 -7.52
144.0305 C2H7FNO5+ 10 144.0303 1.37
144.0541 C2H9FN2O4+ 10 144.0541 0.28
145.0384 C5H7NO4+ 10 145.037 9.84
146.022 C6H2N4O+ 11 146.0223 -1.86
146.0421 C4[13]CH7NO4+ 1 146.0409 8.4
147.0318 C5H8ClN2O+ 10 147.032 -1.07
150.0334 C6H3FN4+ 12 150.0336 -1.3
151.0042 CH7ClFNO4+ 12 151.0042 0.16
151.0372 C5[13]CH3FN4+ 1 151.0375 -2.05
154.0389 ClFH10N3O3+ 13 154.0389 -0.35
157.0384 ClFH11N2O4+ 11 157.0386 -1.36
159.0339 C3H9ClFN2O2+ 9 159.0331 4.93
160.0253 C2H9ClN2O4+ 9 160.0245 4.67
160.0453 C8H10ClF+ 5 160.045 1.98
161.0327 C2H10ClN2O4+ 9 161.0324 2.33
162.0362 C6H8ClFN2+ 10 162.0355 4.52
163.0044 C2H7ClFNO4+ 13 163.0042 1.32
163.0468 C6H9ClFN2+ 8 163.0433 21.85
164.0326 C6H4N4O2+ 9 164.0329 -1.68
165.0021 C2H7[37]ClFNO4+ 1 165.0018 1.66
165.0376 C6H9[37]ClFN2+ 1 165.0409 -19.65
166.0037 C9N3O+ 14 166.0036 0.41
167.9998 C5H6ClFO3+ 9 167.9984 8.39
169.9961 C5H6[37]ClFO3+ 1 169.996 0.83
170.0333 C3H7FN2O5+ 14 170.0334 -0.27
173.0338 ClFH11N2O5+ 11 173.0335 1.51
174.0443 C8H11ClO2+ 12 174.0442 0.66
175.0286 C12H3N2+ 11 175.0291 -2.55
176.0361 C3H10ClFN2O3+ 12 176.0358 1.63
177.0439 C3H11ClFN2O3+ 12 177.0437 1.27
178.0287 C10H2N4+ 14 178.0274 7.47
178.9995 C2H7ClFNO5+ 12 178.9991 2.15
179.0319 C9[13]CH2N4+ 1 179.0313 3.55
180.9966 C2H7[37]ClFNO5+ 1 180.9967 -0.69
183.0102 C9FN4+ 12 183.0102 0.31
183.9948 C5H6ClFO4+ 13 183.9933 8.01
185.9915 C5H6[37]ClFO4+ 1 185.9909 3.17
186.044 C4H10ClFN3O2+ 14 186.044 -0.2
187.029 C13H3N2+ 11 187.0291 -0.54
187.0514 C7H8FN2O3+ 14 187.0513 0.08
188.037 C13H4N2+ 11 188.0369 0.68
189.0402 C12[13]CH4N2+ 1 189.0408 -3.02
190.0445 C5H8N3O5+ 12 190.0458 -6.9
191.0235 C12H3N2O+ 12 191.024 -2.74
195.0106 C15HN+ 13 195.0104 1.08
198.0284 CH10ClFN3O5+ 13 198.0288 -1.69
200.0425 C7H8N2O5+ 14 200.0428 -1.32
202.0399 C4H11ClN2O5+ 14 202.0351 23.98
203.0242 C13H3N2O+ 13 203.024 0.86
204.0314 C4H11[37]ClN2O5+ 1 204.0327 -6.49
204.0529 C10H8N2O3+ 13 204.0529 -0.16
204.0745 C4H15ClN3O4+ 14 204.0746 -0.06
205.0396 C7H10ClN2O3+ 12 205.0374 10.31
205.0593 C10H9N2O3+ 9 205.0608 -7.06
206.0416 C6[13]CH10ClN2O3+ 1 206.0413 1.22
206.0627 C9[13]CH9N2O3+ 1 206.0647 -9.33
211.9897 C12H3ClNO+ 13 211.9898 -0.33
212.0458 C8H9ClN4O+ 15 212.0459 -0.69
214.0055 C10H3ClN4+ 16 214.0041 6.82
214.0397 C14H4N3+ 14 214.04 -1.23
214.0602 C7H15ClO5+ 15 214.0603 -0.3
215.0472 C10H12ClO3+ 14 215.0469 0.96
216.0022 C10H3[37]ClN4+ 1 216.0017 2.59
216.0547 C10H13ClO3+ 14 216.0548 -0.21
218.0349 C7H9ClN3O3+ 15 218.0327 10.11
220.0273 C7H9[37]ClN3O3+ 1 220.0303 -13.42
220.0506 C13H6N3O+ 15 220.0505 0.2
221.0341 C13H5N2O2+ 13 221.0346 -2.26
223.0058 C7H7ClFNO4+ 14 223.0042 7.08
223.0259 C8H4FN4O3+ 14 223.0262 -1.37
223.9898 C13H3ClNO+ 13 223.9898 -0.08
225.0022 C7H7[37]ClFNO4+ 1 225.0018 1.92
225.0571 C12H6FN4+ 15 225.0571 0.01
228.0439 C11H5FN4O+ 15 228.0442 -1.23
229.0266 C10H10ClO4+ 16 229.0262 1.61
229.0495 C13H9O4+ 16 229.0495 -0.31
230.0349 C10H11ClO4+ 16 230.034 3.88
231.0188 C14H3N2O2+ 14 231.0189 -0.58
231.038 C9[13]CH11ClO4+ 1 231.0379 0.35
232.051 C11H9ClN4+ 15 232.051 -0.02
235.0505 C11H10ClN3O+ 15 235.0507 -0.98
240.0431 C15H4N4+ 16 240.043 0.38
241.0171 C13H4FNO3+ 15 241.017 0.48
241.0505 C11H10FO5+ 16 241.0507 -0.74
242.0569 C9H9FN3O4+ 16 242.0572 -0.88
244.0499 C11H13ClO4+ 16 244.0497 0.98
246.0299 C10H11ClO5+ 17 246.029 3.95
247.0323 C9[13]CH11ClO5+ 1 247.0329 -2.22
250.0161 C17H2N2O+ 14 250.0162 -0.07
252.0682 C18H8N2+ 15 252.0682 0.1
255.031 C12H4FN4O2+ 15 255.0313 -1.29
256.0354 C12H6N3O4+ 18 256.0353 0.62
257.0461 C8H13ClFNO5+ 16 257.0461 0.08
262.053 C19H6N2+ 15 262.0525 1.8
266.012 C14H5ClN3O+ 14 266.0116 1.64
267.0304 C9H11ClFNO5+ 16 267.0304 -0.17
268.0091 C14H5[37]ClN3O+ 1 268.0092 -0.39
270.0538 C9H14ClFNO5+ 16 270.0539 -0.33
272.0322 C11H11ClNO5+ 20 272.032 0.69
273.0407 C15H5N4O2+ 17 273.0407 -0.1
274.0612 C16H8N3O2+ 18 274.0611 0.18
277.064 C12H15ClFO4+ 16 277.0637 0.82
278.0708 C15H15ClO3+ 17 278.0704 1.43
279.0565 C16H8FN2O2+ 14 279.0564 0.07
280.0627 C19H8N2O+ 15 280.0631 -1.39
281.067 C14H9N4O3+ 18 281.0669 0.16
290.0564 C13H11ClN4O2+ 17 290.0565 -0.37
293.0592 C16H8FN3O2+ 17 293.0595 -0.99
299.0553 C8H13ClFN4O5+ 19 299.0553 0.03
300.0627 C8H14ClFN4O5+ 20 300.0631 -1.48
301.072 C17H9N4O2+ 19 301.072 -0.1
304.0506 C20H6N3O+ 16 304.0505 0.22
304.0723 C14H13ClN4O2+ 17 304.0722 0.62
305.0576 C16H14ClO4+ 16 305.0575 0.27
306.067 C14H11FN2O5+ 15 306.0647 7.52
307.07 C13[13]CH11FN2O5+ 1 307.0686 4.81
308.0223 C16H7ClN3O2+ 14 308.0221 0.66
308.0711 C12[13]C2H11FN2O5+ 1 308.0719 -2.65
313.0398 C19H8ClN3+ 13 313.0401 -1.11
315.0325 C19H8ClN2O+ 14 315.032 1.71
316.0354 C18[13]CH8ClN2O+ 1 316.0359 -1.43
317.0296 C19H8[37]ClN2O+ 1 317.0296 -0.05
318.0664 C20H13ClNO+ 15 318.068 -5.11
319.0701 C19[13]CH13ClNO+ 1 319.0719 -5.83
320.0219 C17H7ClN3O2+ 13 320.0221 -0.65
320.0708 C20H13[37]ClNO+ 1 320.0656 16.17
321.0758 C19H13O5+ 15 321.0757 0.16
327.0447 C21H10ClNO+ 16 327.0445 0.41
331.0615 C21H7N4O+ 13 331.0614 0.09
332.0656 C20[13]CH7N4O+ 1 332.0653 0.7
333.0757 C20H13O5+ 16 333.0757 -0.11
339.0428 C16H13ClFO5+ 12 339.043 -0.49
340.0272 C19H10ClFO3+ 11 340.0297 -7.44
341.0328 C18[13]CH10ClFO3+ 1 341.0336 -2.33
342.0418 C20H9ClN3O+ 10 342.0429 -3.18
343.0401 C19[13]CH9ClN3O+ 1 343.0468 -19.33
344.0408 C20H9[37]ClN3O+ 1 344.0405 1.03
353.0342 C15H11ClFN2O5+ 9 353.0335 1.92
355.0383 C20H8ClN4O+ 10 355.0381 0.66
358.0379 C20H9ClN3O2+ 10 358.0378 0.46
367.0381 C21H8ClN4O+ 9 367.0381 -0.05
368.0406 C20[13]CH8ClN4O+ 1 368.042 -3.96
369.036 C21H8[37]ClN4O+ 1 369.0357 0.7
383.033 C21H8ClN4O2+ 6 383.033 -0.02
384.0369 C20[13]CH8ClN4O2+ 1 384.0369 -0.16
385.0354 C21H8[37]ClN4O2+ 1 385.0306 12.37
391.082 C17H16ClN4O5+ 7 391.0804 4.16
397.0483 C19H11ClFN4O3+ 5 397.0498 -3.73
427.0597 C20H13ClFN4O4+ 2 427.0604 -1.5
428.0628 C19[13]CH13ClFN4O4+ 1 428.0643 -3.53
429.0556 C20H13[37]ClFN4O4+ 1 429.058 -5.61
PK$NUM_PEAK: 168
PK$PEAK: m/z int. rel.int.
119.0355 4464 7
120.0434 17228 30
122.0389 3896 6
129.0085 5920 10
129.0434 8004 14
130.0278 20256 35
130.0507 3024 5
132.0432 8820 15
133.0322 3916 6
134.0393 7168 12
134.0586 5048 8
136.0384 4048 7
138.0094 99452 174
138.9938 5536 9
139.0117 6740 11
140.0062 23240 40
140.9891 4012 7
144.0305 11132 19
144.0541 6184 10
145.0384 73808 129
146.022 18932 33
146.0421 6452 11
147.0318 3688 6
150.0334 55460 97
151.0042 4128 7
151.0372 4100 7
154.0389 4476 7
157.0384 5448 9
159.0339 5136 9
160.0253 8088 14
160.0453 6720 11
161.0327 24792 43
162.0362 13440 23
163.0044 11008 19
163.0468 8352 14
164.0326 37476 65
165.0021 3236 5
165.0376 3428 6
166.0037 3856 6
167.9998 20384 35
169.9961 5180 9
170.0333 20748 36
173.0338 3068 5
174.0443 4196 7
175.0286 24864 43
176.0361 16148 28
177.0439 4664 8
178.0287 62560 109
178.9995 30000 52
179.0319 6692 11
180.9966 6940 12
183.0102 4816 8
183.9948 10940 19
185.9915 3368 5
186.044 4140 7
187.029 3200 5
187.0514 3300 5
188.037 570076 999
189.0402 54132 94
190.0445 14632 25
191.0235 12264 21
195.0106 3036 5
198.0284 4388 7
200.0425 3116 5
202.0399 9660 16
203.0242 6988 12
204.0314 4940 8
204.0529 8636 15
204.0745 4708 8
205.0396 34156 59
205.0593 32748 57
206.0416 3284 5
206.0627 3312 5
211.9897 3548 6
212.0458 3336 5
214.0055 19032 33
214.0397 8004 14
214.0602 8980 15
215.0472 5740 10
216.0022 4328 7
216.0547 5680 9
218.0349 12624 22
220.0273 4508 7
220.0506 3560 6
221.0341 3100 5
223.0058 9020 15
223.0259 2968 5
223.9898 8200 14
225.0022 3452 6
225.0571 4284 7
228.0439 10580 18
229.0266 8884 15
229.0495 3632 6
230.0349 60932 106
231.0188 13444 23
231.038 7412 12
232.051 6768 11
235.0505 3620 6
240.0431 13344 23
241.0171 6084 10
241.0505 9636 16
242.0569 11284 19
244.0499 9216 16
246.0299 38816 68
247.0323 4972 8
250.0161 3452 6
252.0682 6468 11
255.031 10600 18
256.0354 4360 7
257.0461 9544 16
262.053 4460 7
266.012 22336 39
267.0304 7452 13
268.0091 6092 10
270.0538 3212 5
272.0322 3376 5
273.0407 3640 6
274.0612 14564 25
277.064 6420 11
278.0708 10872 19
279.0565 5108 8
280.0627 11040 19
281.067 4288 7
290.0564 2964 5
293.0592 3148 5
299.0553 4436 7
300.0627 3260 5
301.072 3244 5
304.0506 6928 12
304.0723 3384 5
305.0576 3784 6
306.067 233416 409
307.07 34964 61
308.0223 2868 5
308.0711 3944 6
313.0398 6060 10
315.0325 45000 78
316.0354 7784 13
317.0296 12904 22
318.0664 13712 24
319.0701 3736 6
320.0219 3204 5
320.0708 3536 6
321.0758 3260 5
327.0447 3360 5
331.0615 18996 33
332.0656 5260 9
333.0757 5080 8
339.0428 4776 8
340.0272 31964 56
341.0328 10216 17
342.0418 18492 32
343.0401 6332 11
344.0408 6692 11
353.0342 2972 5
355.0383 4412 7
358.0379 4932 8
367.0381 43596 76
368.0406 10732 18
369.036 15280 26
383.033 27664 48
384.0369 6948 12
385.0354 9080 15
391.082 3500 6
397.0483 4008 7
427.0597 57336 100
428.0628 12656 22
429.0556 17620 30
//
