ACCESSION: MSBNK-Athens_Univ-AU259006
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; CE: Ramp 24.8-37.2 eV; R=35000; [M+H]+
DATE: 2019.05.31
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 Ramp 24.8-37.2 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$CHROMATOGRAPHY: RETENTION_TIME 9.984 min
AC$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 459.0868
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$SPLASH: splash10-004i-0413900000-3e44a2fe1be6c007a895
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.038 FH4N3+ 2 65.0384 -5.09
73.0279 C3H5O2+ 4 73.0284 -6.43
90.0338 C6H4N+ 6 90.0338 -0.66
91.054 C2H6FN3+ 5 91.054 0.25
93.0335 C6H5O+ 7 93.0335 -0.41
95.0491 C6H7O+ 7 95.0491 -0.96
104.0499 C7H6N+ 5 104.0495 4.51
105.045 C6H5N2+ 6 105.0447 2.37
106.0291 C3H7ClN2+ 8 106.0292 -1.29
111.0444 C3H10ClNO+ 8 111.0445 -1.41
119.0367 C7H5NO+ 9 119.0366 1.14
120.0446 C4H9ClN2+ 9 120.0449 -2
129.0095 C4H2FN2O2+ 7 129.0095 0.12
130.0286 C3H3FN4O+ 10 130.0285 0.71
132.0443 C8H6NO+ 10 132.0444 -0.72
134.0599 C3H7FN4O+ 10 134.0598 0.35
138.0103 C7H5ClN+ 10 138.0105 -1.72
139.0117 C6[13]CH5ClN+ 1 139.0144 -19.76
140.007 C7H5[37]ClN+ 1 140.0081 -8.06
144.0318 C8H4N2O+ 10 144.0318 0
145.0392 C8H5N2O+ 11 145.0396 -2.95
146.0228 C6H2N4O+ 11 146.0223 3.19
146.0426 C7[13]CH5N2O+ 1 146.0435 -6.27
150.0345 C8H5FNO+ 10 150.035 -3.41
161.0334 C2H10ClN2O4+ 9 161.0324 6.64
162.0352 C9H5FNO+ 10 162.035 1.2
163.0491 C8H7N2O2+ 10 163.0502 -6.48
164.0334 C6H4N4O2+ 10 164.0329 3.23
168.0001 C11HFO+ 8 168.0006 -2.67
170.0341 C5H11ClO4+ 14 170.034 0.11
175.0293 C12H3N2+ 11 175.0291 1.29
176.037 C12H4N2+ 11 176.0369 0.59
178.029 C12H4NO+ 15 178.0287 1.29
178.9996 C2H7ClFNO5+ 13 178.9991 2.38
180.9972 C2H7[37]ClFNO5+ 1 180.9967 2.68
183.9954 C11HFO2+ 12 183.9955 -0.61
188.0375 C13H4N2+ 11 188.0369 3.31
189.0408 C12[13]CH4N2+ 1 189.0408 -0.01
190.0476 C4H13ClNO5+ 10 190.0477 -0.45
191.0243 C9H6ClN3+ 12 191.0245 -1.15
202.0406 C6H12ClFO4+ 13 202.0403 1.46
204.053 C10H8N2O3+ 13 204.0529 0.29
204.0762 C6H17ClO5+ 15 204.0759 1.67
205.0399 C10H8ClN3+ 13 205.0401 -0.91
205.0601 C10H9N2O3+ 12 205.0608 -3.21
211.9897 C12H3ClNO+ 13 211.9898 -0.35
214.0059 C12H3FO3+ 16 214.0061 -1.04
214.0405 C7H12ClFO4+ 14 214.0403 1.26
214.0606 C7H15ClO5+ 15 214.0603 1.85
218.036 C10H5FN3O2+ 16 218.036 0.04
223.0056 C13H4ClN2+ 14 223.0058 -0.76
223.9901 C13H3ClNO+ 13 223.9898 1.38
228.0434 C7H12ClFNO4+ 16 228.0433 0.3
230.0357 C11H7ClN4+ 16 230.0354 1.2
231.0202 C11H4FN2O3+ 15 231.02 0.52
232.0514 C11H7FN3O2+ 16 232.0517 -1.3
240.0439 C12H5FN4O+ 16 240.0442 -1.29
241.0516 C12H6FN4O+ 16 241.052 -1.55
242.0573 C6H13ClN3O5+ 16 242.0538 14.31
244.0514 C6H13[37]ClN3O5+ 1 244.0514 -0.15
246.031 C11H7ClN4O+ 16 246.0303 2.93
247.0341 C10[13]CH7ClN4O+ 1 247.0342 -0.58
255.0312 C12H4FN4O2+ 15 255.0313 -0.16
257.0463 C8H13ClFNO5+ 15 257.0461 0.92
266.0127 C8H8ClFN2O5+ 14 266.01 9.95
267.0321 C15H8ClN2O+ 15 267.032 0.6
268.0078 C8H8[37]ClFN2O5+ 1 268.0076 0.51
274.0622 C13H9FN3O3+ 17 274.0622 -0.02
278.0715 C12H16ClFO4+ 17 278.0716 -0.32
280.0643 C16H9FN2O2+ 14 280.0643 0.21
290.0572 C13H9FN3O4+ 16 290.0572 0.28
300.0648 C14H9FN4O3+ 17 300.0653 -1.78
304.0513 C17H9ClN4+ 15 304.051 1.05
306.0676 C17H11ClN4+ 16 306.0667 3.14
307.0707 C16[13]CH11ClN4+ 1 307.0706 0.32
313.041 C16H9ClFN3O+ 15 313.0413 -0.72
315.0337 C16H9ClFN2O2+ 16 315.0331 1.82
316.0368 C15[13]CH9ClFN2O2+ 1 316.037 -0.6
317.0305 C16H9[37]ClFN2O2+ 1 317.0307 -0.63
318.0673 C18H9FN3O2+ 16 318.0673 -0.13
331.0625 C18H8FN4O2+ 13 331.0626 -0.36
333.078 C18H10FN4O2+ 13 333.0782 -0.58
340.0283 C19H10ClFO3+ 13 340.0297 -4.05
341.0349 C18[13]CH10ClFO3+ 1 341.0336 3.69
342.0427 C20H9ClN3O+ 11 342.0429 -0.45
343.0442 C19[13]CH9ClN3O+ 1 343.0468 -7.39
344.0411 C20H9[37]ClN3O+ 1 344.0405 1.84
355.0381 C20H8ClN4O+ 10 355.0381 -0.11
367.0397 C18H9ClFN4O2+ 11 367.0393 1.07
368.0422 C17[13]CH9ClFN4O2+ 1 368.0432 -2.63
369.0378 C18H9[37]ClFN4O2+ 1 369.0369 2.56
383.0346 C20H11ClFNO4+ 7 383.0355 -2.39
384.0371 C19[13]CH11ClFNO4+ 1 384.0394 -6.04
385.0365 C20H11[37]ClFNO4+ 1 385.0331 8.86
385.0424 C20H11[37]ClFNO4+ 1 385.0331 24.01
387.0472 C17H12ClN4O5+ 8 387.0491 -4.72
397.049 C19H11ClFN4O3+ 5 397.0498 -2.14
427.0612 C20H13ClFN4O4+ 1 427.0604 1.99
428.064 C19[13]CH13ClFN4O4+ 1 428.0643 -0.61
429.0591 C20H13[37]ClFN4O4+ 1 429.058 2.59
430.0604 C20H14ClFN3O5+ 1 430.0601 0.78
459.0871 C21H17ClFN4O5+ 1 459.0866 1.04
460.0896 C20[13]CH17ClFN4O5+ 1 460.0905 -1.97
461.0851 C21H17[37]ClFN4O5+ 1 461.0842 1.88
PK$NUM_PEAK: 104
PK$PEAK: m/z int. rel.int.
65.038 5712 8
73.0279 3372 5
90.0338 17096 25
91.054 5896 8
93.0335 5436 8
95.0491 4200 6
104.0499 11628 17
105.045 4192 6
106.0291 7796 11
111.0444 4168 6
119.0367 5808 8
120.0446 31512 47
129.0095 4252 6
130.0286 8356 12
132.0443 9844 14
134.0599 7248 10
138.0103 40376 60
139.0117 4516 6
140.007 11252 16
144.0318 4836 7
145.0392 40808 61
146.0228 8092 12
146.0426 3876 5
150.0345 16680 24
161.0334 9532 14
162.0352 5360 8
163.0491 3560 5
164.0334 16884 25
168.0001 5008 7
170.0341 8228 12
175.0293 7420 11
176.037 10072 15
178.029 19824 29
178.9996 13444 20
180.9972 3668 5
183.9954 5500 8
188.0375 216368 323
189.0408 21820 32
190.0476 8164 12
191.0243 3820 5
202.0406 4088 6
204.053 3376 5
204.0762 5380 8
205.0399 14908 22
205.0601 15216 22
211.9897 4120 6
214.0059 8076 12
214.0405 3416 5
214.0606 7568 11
218.036 4536 6
223.0056 4412 6
223.9901 3696 5
228.0434 4488 6
230.0357 27504 41
231.0202 13124 19
232.0514 4060 6
240.0439 5720 8
241.0516 5592 8
242.0573 7672 11
244.0514 3644 5
246.031 28944 43
247.0341 3716 5
255.0312 6704 10
257.0463 6732 10
266.0127 15352 22
267.0321 4336 6
268.0078 3848 5
274.0622 10508 15
278.0715 3808 5
280.0643 4604 6
290.0572 4756 7
300.0648 4428 6
304.0513 3584 5
306.0676 92744 138
307.0707 13092 19
313.041 4208 6
315.0337 30768 45
316.0368 5144 7
317.0305 6748 10
318.0673 4444 6
331.0625 6652 9
333.078 3352 5
340.0283 20868 31
341.0349 6440 9
342.0427 19548 29
343.0442 5404 8
344.0411 6476 9
355.0381 3636 5
367.0397 56580 84
368.0422 9696 14
369.0378 14168 21
383.0346 53236 79
384.0371 10744 16
385.0365 14604 21
385.0424 13448 20
387.0472 3960 5
397.049 5168 7
427.0612 668244 999
428.064 182216 272
429.0591 225968 337
430.0604 34196 51
459.0871 25592 38
460.0896 7236 10
461.0851 9108 13
//
