ACCESSION: MSBNK-LCSB-LU124003
RECORD_TITLE: Fluoxastrobin; LC-ESI-QFT; MS2; CE: 45; R=17500; [M+H]+
DATE: 2020.08.19
AUTHORS: Elapavalore, A.; Kondić, T.; Singh, R.; Schymanski, E.
LICENSE: CC BY
COPYRIGHT: Copyright © 2019 by Environmental Cheminformatics, LCSB, University of Luxembourg, Luxembourg
PUBLICATION: Elapavalore, A.; Kondić, T.; et al., Adding Open Spectral Data to MassBank and PubChem Using Open Source Tools to Support Non-Targeted Exposomics of Mixtures (submitted).
PROJECT: ENTACT U.S. Environmental Protection Agency’s Non-Targeted Analysis Collaborative Trial
COMMENT: CONFIDENCE standard compound
COMMENT: INTERNAL_ID 1240
COMMENT: DATASET 20200303_ENTACT_RP_MIX504
COMMENT: DATA_PROCESSING MERGING RMBmix ver. 0.2.7
COMMENT: DATA_PROCESSING PRESCREENING Shinyscreen ver. 0.8.0
COMMENT: ORIGINAL_ACQUISITION_NO 9226
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9224
COMMENT: RAW_DATA available as MSV000091754 at [DOI:10.25345/C5S46HG75]
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$EXACT_MASS: 458.0793
CH$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
AC$INSTRUMENT: Q Exactive Orbitrap (Thermo Scientific)
AC$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$MASS_SPECTROMETRY: COLLISION_ENERGY 45
AC$MASS_SPECTROMETRY: RESOLUTION 17500
AC$CHROMATOGRAPHY: COLUMN_NAME Acquity BEH C18 1.7um, 2.1x150mm (Waters)
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0-2 min, 0/100 at 15-20 min, 90/10 at 20.1-30 min
AC$CHROMATOGRAPHY: FLOW_RATE 0.20 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 17.699 min
AC$CHROMATOGRAPHY: SOLVENT A 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol
MS$FOCUSED_ION: BASE_PEAK 79.0212
MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 14582488.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 2.99.2
PK$SPLASH: splash10-000i-0911000000-e7e9e8c5a4bc52b6a2b6
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 -0.85
51.0229 C4H3+ 1 51.0229 0.38
53.0021 C3HO+ 2 53.0022 -1.24
53.0385 C4H5+ 1 53.0386 -0.68
55.0178 C3H3O+ 2 55.0178 0.05
56.0131 C2H2NO+ 1 56.0131 -0.13
64.0182 C4H2N+ 1 64.0182 -0.37
64.0305 FH3N3+ 2 64.0306 -0.63
65.0385 C5H5+ 2 65.0386 -1.15
69.0083 C2HN2O+ 1 69.0083 -1.09
69.9923 C2NO2+ 1 69.9924 -1.48
73.0195 C2H2FN2+ 1 73.0197 -2.2
73.0283 C3H5O2+ 2 73.0284 -2.02
74.0035 C2HFNO+ 2 74.0037 -1.91
74.0153 C6H2+ 3 74.0151 2.36
75.0228 CH2FN3+ 2 75.0227 1.13
77.0383 CH4FN3+ 2 77.0384 -0.41
79.0541 CH6FN3+ 2 79.054 1.18
81.0335 C5H5O+ 4 81.0335 -0.32
82.0287 C4H4NO+ 3 82.0287 -0.7
86.0235 C3H4NO2+ 4 86.0237 -1.26
86.9876 C3FO2+ 3 86.9877 -0.84
86.9996 C4H4Cl+ 3 86.9996 0
90.0338 C6H4N+ 3 90.0338 -0.41
91.0189 C3H4FO2+ 5 91.019 -1.15
91.0416 C6H5N+ 3 91.0417 -0.22
91.0542 C7H7+ 3 91.0542 -0.75
92.0494 C6H6N+ 3 92.0495 -0.44
93.0335 C6H5O+ 5 93.0335 -0.02
94.0413 C6H6O+ 5 94.0413 -0.49
96.0444 C5H6NO+ 5 96.0444 -0.39
97.003 C3HN2O2+ 3 97.0033 -2.36
97.0522 C5H7NO+ 5 97.0522 -0.35
98.9994 ClFH3N3+ 4 98.9994 0.06
100.0192 C4H3FNO+ 4 100.0193 -0.71
103.0541 C3H6FN3+ 3 103.054 0.95
104.0141 C3H3FNO2+ 5 104.0142 -1.41
104.0494 C2H5FN4+ 4 104.0493 0.79
105.0334 C7H5O+ 5 105.0335 -0.45
105.0447 C6H5N2+ 3 105.0447 -0.41
106.0287 C6H4NO+ 6 106.0287 -0.53
106.0525 C6H6N2+ 3 106.0525 -0.87
106.0649 C2H7FN4+ 4 106.0649 -0.02
107.0291 C7H4F+ 1 107.0292 -0.32
107.0492 C7H7O+ 6 107.0491 0.56
108.0443 CH5FN4O+ 6 108.0442 0.78
110.9994 CH3ClFN3+ 4 110.9994 -0.42
111.044 C6H7O2+ 6 111.0441 -0.66
112.0074 C6H5Cl+ 4 112.0074 -0.59
113.015 CH5ClFN3+ 5 113.0151 -0.67
113.0345 C4H5N2O2+ 3 113.0346 -0.25
114.0339 C8H4N+ 5 114.0338 0.47
116.037 C7H4N2+ 5 116.0369 1.01
116.0494 C8H6N+ 5 116.0495 -0.52
117.0447 C7H5N2+ 4 117.0447 -0.07
117.0572 C8H7N+ 5 117.0573 -0.68
118.0286 C2H3FN4O+ 7 118.0285 0.8
118.0525 CH9FNO4+ 4 118.051 12.34
119.0365 C7H5NO+ 7 119.0366 -0.53
119.0603 C7H7N2+ 4 119.0604 -0.39
120.0443 C7H6NO+ 7 120.0444 -0.56
121.0322 C7H4FN+ 1 121.0322 -0.03
121.0395 C6H5N2O+ 5 121.0396 -1
122.0399 C7H5FN+ 1 122.0401 -0.88
122.9993 C2H3ClFN3+ 4 122.9994 -1.24
123.0352 C6H4FN2+ 1 123.0353 -0.51
125.0152 C7H6Cl+ 5 125.0153 -0.63
125.0597 C7H9O2+ 7 125.0597 0.27
126.9946 C6H4ClO+ 5 126.9945 0.89
127.0185 C6H6ClN+ 7 127.0183 1.68
127.0301 C5H4FN2O+ 4 127.0302 -1.16
128.0022 CH4ClFN3O+ 6 128.0021 0.68
129.0097 CH5ClFN3O+ 6 129.01 -1.79
129.0446 C8H5N2+ 4 129.0447 -1.05
130.0289 C8H4NO+ 7 130.0287 1.14
130.0399 C7H4N3+ 8 130.04 -0.88
130.0519 C8H6N2+ 4 130.0525 -5
131.0371 C5H8ClN2+ 6 131.0371 0.23
131.0486 C4H6FN3O+ 8 131.0489 -2.35
131.0603 C8H7N2+ 5 131.0604 -0.63
132.0293 C4H6NO4+ 4 132.0291 1.27
132.0443 C8H6NO+ 7 132.0444 -0.68
132.0555 C7H6N3+ 8 132.0556 -0.93
133.032 C8H4FN+ 2 133.0322 -2.05
133.0396 C7H5N2O+ 6 133.0396 -0.4
133.052 C3H6FN4O+ 8 133.052 -0.41
134.0236 C7H4NO2+ 6 134.0237 -0.68
134.0284 C7H3FN2+ 2 134.0275 6.55
134.0399 C8H5FN+ 1 134.0401 -0.99
134.0474 C7H6N2O+ 6 134.0475 -0.72
134.0599 C3H7FN4O+ 7 134.0598 0.3
135.0241 C8H4FO+ 4 135.0241 0.44
135.0312 C2H4FN4O2+ 7 135.0313 -0.41
135.0552 C7H7N2O+ 6 135.0553 -0.35
136.0392 C2H5FN4O2+ 6 136.0391 0.62
138.0104 C7H5ClN+ 8 138.0105 -0.55
138.9946 C7H4ClO+ 5 138.9945 0.28
139.0056 C6H4ClN2+ 7 139.0058 -1.28
140.99 C7H3ClF+ 1 140.9902 -1.21
141.0098 C2H5ClFN3O+ 6 141.01 -1.19
142.0398 C8H4N3+ 9 142.04 -0.89
143.0056 C7H5ClF+ 2 143.0058 -1.58
143.0249 C5H4FN2O2+ 6 143.0251 -1.78
143.0477 C8H5N3+ 9 143.0478 -0.87
144.0318 C8H4N2O+ 7 144.0318 -0.27
144.0447 C6H9ClN2+ 8 144.0449 -1.24
144.0554 C8H6N3+ 9 144.0556 -1.48
145.0395 C8H5N2O+ 7 145.0396 -0.88
146.0234 C3H3FN4O2+ 7 146.0235 -0.39
146.0472 C8H6N2O+ 7 146.0475 -2
147.0356 C8H4FN2+ 2 147.0353 2.27
147.0549 C8H7N2O+ 7 147.0553 -2.38
149.0506 C8H6FN2+ 3 149.051 -2.63
150.0349 C8H5FNO+ 5 150.035 -0.63
151.0057 C7H4ClN2+ 7 151.0058 -0.65
152.0504 C8H7FNO+ 5 152.0506 -1.58
154.04 C9H4N3+ 10 154.04 0.09
156.0009 C7H4ClFN+ 3 156.0011 -1.29
156.0554 C9H6N3+ 10 156.0556 -1.14
157.0396 C9H5N2O+ 8 157.0396 -0.4
158.0165 C7H6ClFN+ 4 158.0167 -1.43
158.0471 C9H6N2O+ 9 158.0475 -2.02
159.0354 C9H4FN2+ 3 159.0353 0.78
159.0425 C8H5N3O+ 10 159.0427 -1.29
159.0553 C9H7N2O+ 8 159.0553 -0.06
160.0267 C8H4N2O2+ 6 160.0267 -0.37
160.0429 C9H5FN2+ 3 160.0431 -1.2
160.0505 C8H6N3O+ 10 160.0505 -0.03
161.0271 C9H4FNO+ 5 161.0271 -0.57
161.0343 C8H5N2O2+ 6 161.0346 -1.58
162.0348 C9H5FNO+ 5 162.035 -1.3
162.0423 C8H6N2O2+ 6 162.0424 -0.52
163.0056 C8H4ClN2+ 7 163.0058 -0.67
163.03 C8H4FN2O+ 6 163.0302 -1.35
163.0426 C9H6FNO+ 5 163.0428 -1.37
163.05 C8H7N2O2+ 6 163.0502 -1.34
164.034 C3H5FN4O3+ 7 164.034 0.13
165.0457 C8H6FN2O+ 7 165.0459 -1.3
166.0054 C8H5ClNO+ 9 166.0054 -0.2
166.0663 C9H9FNO+ 5 166.0663 0.18
168.001 C8H4ClFN+ 3 168.0011 -0.45
168.0458 C8H7FNO2+ 6 168.0455 1.44
169.0395 C10H5N2O+ 8 169.0396 -0.8
170.0347 C9H4N3O+ 12 170.0349 -1.3
171.0554 C10H7N2O+ 8 171.0553 0.85
172.0505 C9H6N3O+ 12 172.0505 -0.46
173.0348 C3H9ClFN3O2+ 7 173.0362 -7.8
174.0463 C14H6+ 7 174.0464 -0.45
175.0301 C9H4FN2O+ 7 175.0302 -0.65
176.0379 C9H5FN2O+ 7 176.038 -0.63
176.0509 C10H7FNO+ 5 176.0506 1.35
177.0217 C9H6ClN2+ 8 177.0214 1.75
177.0458 C9H6FN2O+ 7 177.0459 -0.61
178.0298 C9H5FNO2+ 8 178.0299 -0.73
179.0005 C8H4ClN2O+ 7 179.0007 -0.92
180.0454 C9H7FNO2+ 8 180.0455 -0.86
182.0347 C10H4N3O+ 13 182.0349 -0.8
182.0609 C9H9FNO2+ 8 182.0612 -1.49
183.012 C8H5ClFN2+ 5 183.012 -0.02
183.9958 C8H4ClFNO+ 6 183.996 -0.8
185.0345 C9H10ClO2+ 8 185.0364 -10.09
186.0114 C8H6ClFNO+ 8 186.0116 -1.24
186.0299 C9H4N3O2+ 11 186.0298 0.32
186.0464 C15H6+ 7 186.0464 0.01
187.03 C10H4FN2O+ 7 187.0302 -0.99
187.0532 C6H13ClFO3+ 9 187.0532 0.1
188.0378 C10H5FN2O+ 7 188.038 -1.05
189.0454 C10H6FN2O+ 7 189.0459 -2.31
190.0307 C7H8ClFN2O+ 6 190.0304 1.61
190.0409 C9H5FN3O+ 11 190.0411 -1.3
190.0499 C10H8NO3+ 8 190.0499 0.25
191.0249 C9H4FN2O2+ 8 191.0251 -1.24
193.0408 C9H6FN2O2+ 8 193.0408 0.32
193.0605 C9H9N2O3+ 6 193.0608 -1.49
195.0117 C9H5ClFN2+ 5 195.012 -1.19
195.0328 C9H6FNO3+ 8 195.0326 0.94
195.0566 C9H8FN2O2+ 8 195.0564 0.98
195.9956 C12HFO2+ 6 195.9955 0.65
196.0506 C11H6N3O+ 14 196.0505 0.23
198.0295 C10H4N3O2+ 11 198.0298 -1.53
199.0409 C6H11ClFNO3+ 11 199.0406 1.73
200.0473 C9H11ClNO2+ 12 200.0473 0.14
202.0413 C15H6O+ 11 202.0413 0.01
202.052 C5H12ClFN2O3+ 9 202.0515 2.25
202.0615 C7H11ClN4O+ 11 202.0616 -0.49
203.0249 C10H4FN2O2+ 8 203.0251 -1.35
203.048 C6H13ClFO4+ 13 203.0481 -0.28
204.0769 C10H10N3O2+ 12 204.0768 0.53
205.0407 C10H6FN2O2+ 8 205.0408 -0.47
205.0604 C10H9N2O3+ 7 205.0608 -1.8
207.0564 C10H8FN2O2+ 8 207.0564 -0.26
211.991 C9H4ClFNO2+ 7 211.9909 0.54
213.0332 C11H4FN3O+ 11 213.0333 -0.34
213.0571 C11H6FN4+ 10 213.0571 -0.08
214.0065 C9H6ClFNO2+ 10 214.0066 -0.48
214.0409 C11H5FN3O+ 12 214.0411 -1.17
214.0603 C5H12ClFN4O2+ 10 214.0627 -11.55
215.0491 C16H7O+ 11 215.0491 -0.22
216.0565 C11H7FN3O+ 12 216.0568 -1.32
217.0408 C11H6FN2O2+ 8 217.0408 0.29
218.0358 C10H5FN3O2+ 13 218.036 -1.07
219.0551 C14H7N2O+ 11 219.0553 -0.92
220.0276 C10H5FN2O3+ 10 220.0279 -1.4
220.0516 C10H7FN3O2+ 13 220.0517 -0.45
221.0355 C10H6FN2O3+ 10 221.0357 -0.74
223.0068 C10H5ClFN2O+ 8 223.0069 -0.46
225.0581 C14H8FNO+ 8 225.0584 -1.53
228.0438 C11H5FN4O+ 13 228.0442 -1.53
228.0566 C12H7FN3O+ 12 228.0568 -0.8
229.028 C11H4FN3O2+ 13 229.0282 -0.74
229.0516 C11H6FN4O+ 13 229.052 -1.63
230.0359 C11H5FN3O2+ 13 230.036 -0.77
231.02 C11H4FN2O3+ 10 231.02 -0.06
232.0514 C11H7FN3O2+ 13 232.0517 -1.17
232.0631 C15H8N2O+ 11 232.0631 -0.14
233.0557 C14H11ClF+ 9 233.0528 12.65
239.0014 C13H2FNO3+ 8 239.0013 0.51
239.0561 C12H7N4O2+ 10 239.0564 -1.18
239.9855 C13HFO4+ 8 239.9853 0.49
240.0438 C12H5FN4O+ 14 240.0442 -1.48
241.0515 C8H13ClFNO4+ 14 241.0512 1.19
244.0515 C12H7FN3O2+ 13 244.0517 -0.65
246.0307 C11H5FN3O3+ 14 246.0309 -1.18
248.002 C11H4ClFN3O+ 10 248.0021 -0.69
251.0612 C15H8FN2O+ 10 251.0615 -1.14
252.0338 C16H9ClO+ 9 252.0336 0.74
252.0689 C15H9FN2O+ 10 252.0693 -1.65
255.0313 C12H4FN4O2+ 13 255.0313 -0.02
257.0468 C12H6FN4O2+ 13 257.0469 -0.69
257.0596 C13H8FN3O2+ 13 257.0595 0.25
260.028 C14H8ClFNO+ 11 260.0273 2.79
261.0667 C13H10FN2O3+ 12 261.067 -1.06
263.0606 C19H7N2+ 10 263.0604 0.94
263.9975 C16H5ClO2+ 9 263.9973 0.85
264.032 C18H4N2O+ 11 264.0318 0.7
271.0623 C13H8FN4O2+ 13 271.0626 -0.96
272.0337 C12H5FN4O3+ 11 272.034 -1.08
274.0621 C13H9FN3O3+ 14 274.0622 -0.49
277.0643 C16H8FN3O+ 13 277.0646 -1.22
278.0721 C16H9FN3O+ 13 278.0724 -1.03
287.039 C15H9ClFN2O+ 10 287.0382 2.81
298.0613 C18H8N3O2+ 13 298.0611 0.63
301.0724 C17H9N4O2+ 10 301.072 1.33
304.0517 C17H7FN3O2+ 13 304.0517 -0.09
304.0748 C13H16ClFNO4+ 13 304.0746 0.58
306.0671 C17H9FN3O2+ 13 306.0673 -0.76
313.0722 C18H9N4O2+ 10 313.072 0.64
318.0673 C18H9FN3O2+ 13 318.0673 -0.22
326.0489 C17H10ClFN3O+ 9 326.0491 -0.69
331.0622 C18H8FN4O2+ 12 331.0626 -1.21
339.0441 C17H9ClFN4O+ 11 339.0443 -0.66
341.0361 C17H9ClFN3O2+ 8 341.0362 -0.17
342.0439 C17H10ClFN3O2+ 8 342.044 -0.29
349.048 C21H7N3O3+ 9 349.0482 -0.63
355.0388 C20H6FN3O3+ 8 355.0388 0.14
367.0392 C18H9ClFN4O2+ 8 367.0393 -0.09
383.0341 C18H9ClFN4O3+ 5 383.0342 -0.18
391.0829 C20H12FN4O4+ 3 391.0837 -2
397.0495 C19H11ClFN4O3+ 3 397.0498 -0.71
427.0601 C20H13ClFN4O4+ 1 427.0604 -0.72
PK$NUM_PEAK: 260
PK$PEAK: m/z int. rel.int.
50.0151 2721.6 1
51.0229 6649.4 2
53.0021 5007 1
53.0385 30665.3 12
55.0178 7278.2 2
56.0131 3702.8 1
64.0182 4171 1
64.0305 2768.3 1
65.0385 129007.6 50
69.0083 5189.3 2
69.9923 35553.6 13
73.0195 5882.5 2
73.0283 15097 5
74.0035 9720.8 3
74.0153 3275.3 1
75.0228 26504.1 10
77.0383 15236.3 5
79.0541 21679.6 8
81.0335 51331.7 20
82.0287 5244.4 2
86.0235 20394.7 8
86.9876 13957.6 5
86.9996 25723 10
90.0338 253580.4 99
91.0189 6779.4 2
91.0416 11749.5 4
91.0542 42559.8 16
92.0494 28262 11
93.0335 46170.8 18
94.0413 13266 5
96.0444 20963.6 8
97.003 4660.8 1
97.0522 7638.8 3
98.9994 31556.7 12
100.0192 3114.9 1
103.0541 10311.1 4
104.0141 12453.3 4
104.0494 119710.7 47
105.0334 19267.3 7
105.0447 51647.8 20
106.0287 99353.1 39
106.0525 16894.1 6
106.0649 14635.1 5
107.0291 16810.1 6
107.0492 16630 6
108.0443 26642.4 10
110.9994 15662.2 6
111.044 128117.1 50
112.0074 19573 7
113.015 8734.6 3
113.0345 3165.7 1
114.0339 3345.9 1
116.037 9033.4 3
116.0494 10729.3 4
117.0447 16616.7 6
117.0572 19019.2 7
118.0286 13138.9 5
118.0525 11782.7 4
119.0365 74369.4 29
119.0603 8743.5 3
120.0443 336343.7 132
121.0322 4797.3 1
121.0395 12799 5
122.0399 49427.8 19
122.9993 4092.1 1
123.0352 6814.1 2
125.0152 10327.4 4
125.0597 13617.5 5
126.9946 8327.2 3
127.0185 3248.4 1
127.0301 7783.5 3
128.0022 30950.3 12
129.0097 148810.9 58
129.0446 87536.9 34
130.0289 186443.6 73
130.0399 167653.1 65
130.0519 21566.7 8
131.0371 3307.7 1
131.0486 3089.9 1
131.0603 21489.6 8
132.0293 8963.7 3
132.0443 88177.5 34
132.0555 23347.2 9
133.032 4339 1
133.0396 27246.4 10
133.052 14139.2 5
134.0236 18668.6 7
134.0284 2935.3 1
134.0399 33504.1 13
134.0474 14947.8 5
134.0599 35062.4 13
135.0241 7239.2 2
135.0312 9502.3 3
135.0552 9092.4 3
136.0392 24175.8 9
138.0104 1073419.9 421
138.9946 63984 25
139.0056 213405.8 83
140.99 11128.2 4
141.0098 11240.8 4
142.0398 19335.4 7
143.0056 16097.4 6
143.0249 4535.1 1
143.0477 4755.9 1
144.0318 42179.4 16
144.0447 3508 1
144.0554 39782 15
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//