ACCESSION: MSBNK-Athens_Univ-AU259003
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; CE: 30 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 30 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$CHROMATOGRAPHY: RETENTION_TIME 9.982 min
AC$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 459.0864
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$SPLASH: splash10-004i-0323900000-a7db1272d7ca1f3f0d7c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
120.0435 C5H4N4+ 9 120.043 3.85
130.0281 C3H3FN4O+ 11 130.0285 -3.36
132.0433 C6H4N4+ 12 132.043 1.74
134.0591 C6H6N4+ 12 134.0587 2.73
136.0384 C5H4N4O+ 9 136.038 3.44
138.0093 CH8ClFO4+ 12 138.009 2.44
140.0061 CH8[37]ClFO4+ 1 140.0066 -3.32
144.0304 C2H7FNO5+ 10 144.0303 0.91
145.0382 C8H5N2O+ 10 145.0396 -9.61
146.0222 C6H2N4O+ 11 146.0223 -0.99
146.0418 C7[13]CH5N2O+ 1 146.0435 -11.6
150.0336 C6H3FN4+ 11 150.0336 -0.36
161.0329 C2H10ClN2O4+ 9 161.0324 3.31
162.0351 C9H5FNO+ 10 162.035 0.89
164.0329 C6H4N4O2+ 10 164.0329 0.02
170.0333 C3H7FN2O5+ 14 170.0334 -0.04
175.0288 C12H3N2+ 11 175.0291 -1.42
176.0367 C12H4N2+ 11 176.0369 -1.19
178.0285 C7H3FN4O+ 14 178.0285 -0.15
178.9995 C2H7ClFNO5+ 12 178.9991 1.99
180.9963 C2H7[37]ClFNO5+ 1 180.9967 -2.53
183.011 C11H2FNO+ 12 183.0115 -2.53
183.9946 C6H2ClFN4+ 12 183.9947 -0.28
188.037 C13H4N2+ 11 188.0369 0.46
189.0402 C12[13]CH4N2+ 1 189.0408 -3.13
190.0481 C8H6N4O2+ 10 190.0485 -2.06
191.0241 C12H3N2O+ 12 191.024 0.75
202.0402 C6H12ClFO4+ 13 202.0403 -0.37
204.0755 CH16ClFN3O5+ 14 204.0757 -0.75
205.0397 C13H5N2O+ 12 205.0396 0.12
205.0596 C4H14ClN2O5+ 10 205.0586 5
211.9898 C12H3ClNO+ 13 211.9898 0.14
214.0054 C12H5ClNO+ 16 214.0054 -0.08
214.0607 C11H8N3O2+ 15 214.0611 -1.74
218.035 C13H4N3O+ 15 218.0349 0.59
223.0055 C16HNO+ 14 223.0053 1.08
228.0434 C7H12ClFNO4+ 16 228.0433 0.26
230.0352 C7H12ClFO5+ 15 230.0352 0.15
231.019 C14H3N2O2+ 15 231.0189 0.59
232.0504 C14H6N3O+ 16 232.0505 -0.79
240.0432 C8H12ClFNO4+ 16 240.0433 -0.41
241.0507 C11H10FO5+ 16 241.0507 0.11
242.058 C6H13ClN3O5+ 16 242.0538 17.07
244.0506 C6H13[37]ClN3O5+ 1 244.0514 -3.37
246.0301 C14H4N3O2+ 17 246.0298 1.04
247.0337 C13[13]CH4N3O2+ 1 247.0337 -0.19
255.0303 C8H11ClFNO5+ 16 255.0304 -0.46
257.0461 C8H13ClFNO5+ 16 257.0461 0.1
266.0116 C14H5ClN3O+ 14 266.0116 0.3
267.0314 C18H5NO2+ 15 267.0315 -0.29
268.009 C14H5[37]ClN3O+ 1 268.0092 -0.68
270.0548 C13H7FN4O2+ 16 270.0548 0.04
274.0613 C16H8N3O2+ 17 274.0611 0.88
290.0566 C13H11ClN4O2+ 16 290.0565 0.33
299.0568 C17H7N4O2+ 18 299.0564 1.65
300.0643 C17H8N4O2+ 18 300.0642 0.57
306.0667 C16H15ClO4+ 15 306.0653 4.57
307.0697 C15[13]CH15ClO4+ 1 307.0692 1.47
308.0227 C16H5FN2O4+ 14 308.0228 -0.37
315.033 C19H8ClN2O+ 15 315.032 3.12
316.0363 C18[13]CH8ClN2O+ 1 316.0359 1.41
317.0298 C19H8[37]ClN2O+ 1 317.0296 0.75
331.0612 C21H7N4O+ 14 331.0614 -0.72
340.0277 C20H5FN2O3+ 12 340.0279 -0.47
341.0328 C17H10ClN2O4+ 12 341.0324 1.32
342.0432 C17H11ClN2O4+ 12 342.0402 8.68
343.0434 C16[13]CH11ClN2O4+ 1 343.0441 -1.88
344.0401 C17H11[37]ClN2O4+ 1 344.0378 6.84
355.0375 C20H8ClN4O+ 10 355.0381 -1.65
358.0393 C17H10ClFN3O3+ 12 358.0389 1.11
367.0391 C21H8ClN4O+ 11 367.0381 2.64
368.0415 C20[13]CH8ClN4O+ 1 368.042 -1.39
369.0366 C21H8[37]ClN4O+ 1 369.0357 2.38
383.0339 C18H9ClFN4O3+ 7 383.0342 -0.76
384.0374 C17[13]CH9ClFN4O3+ 1 384.0381 -1.84
385.0353 C18H9[37]ClFN4O3+ 1 385.0318 9.14
387.0474 C17H12ClN4O5+ 8 387.0491 -4.35
397.0485 C19H11ClFN4O3+ 4 397.0498 -3.27
427.0605 C20H13ClFN4O4+ 1 427.0604 0.34
428.0633 C19[13]CH13ClFN4O4+ 1 428.0643 -2.35
429.058 C20H13[37]ClFN4O4+ 1 429.058 -0.08
430.0601 C20H14ClFN3O5+ 1 430.0601 0.19
459.0861 C21H17ClFN4O5+ 1 459.0866 -1.2
PK$NUM_PEAK: 83
PK$PEAK: m/z int. rel.int.
120.0435 23648 21
130.0281 6912 6
132.0433 11036 10
134.0591 7940 7
136.0384 6040 5
138.0093 39692 36
140.0061 9192 8
144.0304 7332 6
145.0382 58580 54
146.0222 11848 11
146.0418 6392 5
150.0336 9300 8
161.0329 11216 10
162.0351 6232 5
164.0329 22196 20
170.0333 16168 15
175.0288 9388 8
176.0367 18940 17
178.0285 18768 17
178.9995 25064 23
180.9963 7036 6
183.011 6648 6
183.9946 11784 10
188.037 252764 235
189.0402 24124 22
190.0481 18676 17
191.0241 5932 5
202.0402 6556 6
204.0755 9840 9
205.0397 23212 21
205.0596 22252 20
211.9898 9328 8
214.0054 8812 8
214.0607 13392 12
218.035 9208 8
223.0055 7544 7
228.0434 5972 5
230.0352 39476 36
231.019 30032 27
232.0504 7736 7
240.0432 7576 7
241.0507 8844 8
242.058 14404 13
244.0506 5712 5
246.0301 57312 53
247.0337 7088 6
255.0303 9544 8
257.0461 13512 12
266.0116 21892 20
267.0314 8644 8
268.009 5964 5
270.0548 5832 5
274.0613 17036 15
290.0566 8492 7
299.0568 5424 5
300.0643 8616 8
306.0667 88208 82
307.0697 14792 13
308.0227 6300 5
315.033 48624 45
316.0363 8008 7
317.0298 14004 13
331.0612 6152 5
340.0277 28668 26
341.0328 11976 11
342.0432 37680 35
343.0434 10520 9
344.0401 10996 10
355.0375 6468 6
358.0393 6092 5
367.0391 96636 89
368.0415 20104 18
369.0366 29272 27
383.0339 97172 90
384.0374 18324 17
385.0353 28004 26
387.0474 6116 5
397.0485 9140 8
427.0605 1074208 999
428.0633 188784 175
429.058 254912 237
430.0601 34564 32
459.0861 5676 5
//
