ACCESSION: MSBNK-LCSB-LU124002
RECORD_TITLE: Fluoxastrobin; LC-ESI-QFT; MS2; CE: 30; 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 9235
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9232
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30
AC$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 12849198.5
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: splash10-004r-0933500000-359eb1a89aa2f3cf70aa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
53.0386 C4H5+ 1 53.0386 0.62
65.0385 C5H5+ 2 65.0386 -0.57
69.9924 C2NO2+ 1 69.9924 0.15
73.0284 C3H5O2+ 2 73.0284 -0.56
77.0385 C6H5+ 2 77.0386 -0.52
78.0338 C5H4N+ 3 78.0338 0.27
79.0542 C6H7+ 3 79.0542 0
80.0495 C5H6N+ 3 80.0495 0.12
81.0335 C5H5O+ 4 81.0335 0.33
86.0236 C3H4NO2+ 3 86.0237 -0.29
86.9876 C3FO2+ 3 86.9877 -0.92
90.0339 C6H4N+ 3 90.0338 0.35
91.019 C3H4FO2+ 4 91.019 0.7
91.0543 C7H7+ 3 91.0542 0.75
92.0496 C6H6N+ 3 92.0495 1.88
93.0336 C6H5O+ 4 93.0335 1.21
95.0492 C6H7O+ 5 95.0491 0.43
96.0444 C5H6NO+ 5 96.0444 -0.07
97.0033 C3HN2O2+ 3 97.0033 0.87
98.9993 ClFH3N3+ 4 98.9994 -1.41
102.0339 C7H4N+ 4 102.0338 1.08
103.054 C3H6FN3+ 3 103.054 0.13
104.0495 C7H6N+ 4 104.0495 -0.04
105.0335 C7H5O+ 5 105.0335 -0.38
105.0448 C6H5N2+ 3 105.0447 0.68
106.0288 C6H4NO+ 6 106.0287 0.19
107.0491 C7H7O+ 5 107.0491 -0.72
108.0442 CH5FN4O+ 6 108.0442 0.36
110.9998 C6H4Cl+ 4 110.9996 2.11
111.0441 C6H7O2+ 7 111.0441 0.03
113.0235 C2H6FO4+ 6 113.0245 -8.92
113.0347 C4H5N2O2+ 4 113.0346 1.44
117.0573 C8H7N+ 5 117.0573 -0.09
118.0288 C7H4NO+ 7 118.0287 0.53
119.0366 C7H5NO+ 7 119.0366 0.43
119.0603 C7H7N2+ 4 119.0604 -0.71
120.0444 C7H6NO+ 7 120.0444 0.08
124.0392 CH5FN4O2+ 6 124.0391 0.77
125.0152 C7H6Cl+ 5 125.0153 -0.08
125.0598 C7H9O2+ 7 125.0597 1
126.9945 C6H4ClO+ 5 126.9945 0.23
127.0302 C5H4FN2O+ 5 127.0302 -0.14
128.002 CH4ClFN3O+ 6 128.0021 -0.99
129.0098 CH5ClFN3O+ 6 129.01 -1.67
129.0448 C8H5N2+ 5 129.0447 0.25
130.0398 C7H4N3+ 7 130.04 -0.99
130.0526 C8H6N2+ 5 130.0525 0.16
131.0605 C8H7N2+ 5 131.0604 0.65
132.0291 C4H6NO4+ 4 132.0291 -0.01
132.0444 C8H6NO+ 7 132.0444 0.36
132.0556 C7H6N3+ 8 132.0556 -0.35
133.0395 C7H5N2O+ 5 133.0396 -1.32
134.0237 C7H4NO2+ 6 134.0237 0.23
134.0477 C7H6N2O+ 6 134.0475 1.56
134.06 C8H8NO+ 7 134.06 -0.17
136.0392 C2H5FN4O2+ 6 136.0391 0.73
138.0105 C7H5ClN+ 8 138.0105 0.33
138.9947 C7H4ClO+ 5 138.9945 1.05
139.0059 C6H4ClN2+ 6 139.0058 0.81
141.0099 C2H5ClFN3O+ 6 141.01 -0.21
143.0059 C7H5ClF+ 2 143.0058 0.34
143.0253 C5H4FN2O2+ 6 143.0251 1
144.032 C8H4N2O+ 6 144.0318 1
144.0447 C6H9ClN2+ 8 144.0449 -1.02
144.0555 C8H6N3+ 9 144.0556 -0.95
145.0396 C8H5N2O+ 6 145.0396 0.07
146.0471 C8H6N2O+ 6 146.0475 -2.73
147.0554 C8H7N2O+ 6 147.0553 0.73
150.035 C8H5FNO+ 5 150.035 0.19
154.0052 C2H4ClFN4O+ 9 154.0052 -0.23
154.04 C9H4N3+ 10 154.04 0.29
154.9893 C7H4ClO2+ 5 154.9894 -0.58
156.0012 C7H4ClFN+ 3 156.0011 0.57
158.0234 C3H8ClFN2O2+ 8 158.0253 -11.71
159.0354 C9H4FN2+ 3 159.0353 0.69
160.0268 C8H4N2O2+ 6 160.0267 0.3
160.0506 C8H6N3O+ 10 160.0505 0.36
161.0345 C8H5N2O2+ 6 161.0346 -0.54
161.0706 C9H9N2O+ 9 161.0709 -1.92
162.035 C9H5FNO+ 5 162.035 0.02
162.0426 C8H6N2O2+ 6 162.0424 1.18
163.006 C8H4ClN2+ 7 163.0058 1.3
163.0501 C8H7N2O2+ 6 163.0502 -0.59
164.0342 C8H6NO3+ 7 164.0342 -0.07
165.0461 C8H6FN2O+ 6 165.0459 1.2
166.0054 C8H5ClNO+ 9 166.0054 -0.38
168.001 C8H4ClFN+ 3 168.0011 -0.36
168.0456 C8H7FNO2+ 6 168.0455 0.26
170.035 C9H4N3O+ 12 170.0349 0.41
171.055 C10H7N2O+ 9 171.0553 -1.47
173.0341 C3H9ClFN3O2+ 9 173.0362 -11.86
174.0458 C9H5FN3+ 8 174.0462 -2.37
175.0302 C9H4FN2O+ 6 175.0302 -0.13
176.038 C9H5FN2O+ 6 176.038 -0.02
178.0299 C9H5FNO2+ 7 178.0299 0.3
179.0007 C8H4ClN2O+ 6 179.0007 0.19
180.0455 C9H7FNO2+ 8 180.0455 -0.18
183.0121 C8H5ClFN2+ 4 183.012 0.65
183.996 C8H4ClFNO+ 6 183.996 0.2
185.0346 C9H10ClO2+ 8 185.0364 -9.43
186.0459 C10H5FN3+ 8 186.0462 -1.54
187.0297 C10H4FN2O+ 7 187.0302 -2.54
188.038 C10H5FN2O+ 7 188.038 -0.32
189.0459 C10H6FN2O+ 7 189.0459 -0.05
190.041 C9H5FN3O+ 11 190.0411 -0.5
190.0499 C10H8NO3+ 8 190.0499 0.25
193.061 C9H9N2O3+ 8 193.0608 1.04
195.012 C9H5ClFN2+ 6 195.012 0.06
195.0566 C9H8FN2O2+ 8 195.0564 0.67
196.0503 C11H6N3O+ 13 196.0505 -1.33
198.0298 C10H4N3O2+ 11 198.0298 -0.07
200.0467 C7H7FN3O3+ 12 200.0466 0.3
202.0615 C7H11ClN4O+ 11 202.0616 -0.49
203.0249 C10H4FN2O2+ 8 203.0251 -0.98
204.0331 C10H5FN2O2+ 8 204.033 0.55
204.0768 C10H10N3O2+ 12 204.0768 0.31
205.0409 C10H6FN2O2+ 8 205.0408 0.5
205.0607 C10H9N2O3+ 8 205.0608 -0.31
207.0675 C9H8FN4O+ 12 207.0677 -0.87
211.0067 C9H5ClFN2O+ 8 211.0069 -0.75
211.9909 C9H4ClFNO2+ 7 211.9909 -0.18
213.0564 C7H13ClFNO3+ 12 213.0563 0.83
214.0065 C9H6ClFNO2+ 10 214.0066 -0.06
214.0609 C5H12ClFN4O2+ 12 214.0627 -8.42
220.0514 C10H7FN3O2+ 13 220.0517 -1.14
221.0358 C10H6FN2O3+ 9 221.0357 0.3
223.0069 C10H5ClFN2O+ 8 223.0069 -0.19
223.9911 C10H4ClFNO2+ 8 223.9909 0.89
228.0446 C16H6NO+ 12 228.0444 0.81
228.0567 C12H7FN3O+ 12 228.0568 -0.2
229.028 C11H4FN3O2+ 13 229.0282 -0.8
230.036 C11H5FN3O2+ 13 230.036 0.02
231.02 C11H4FN2O3+ 10 231.02 -0.06
232.0517 C11H7FN3O2+ 13 232.0517 0.21
241.0519 C12H6FN4O+ 13 241.052 -0.44
243.0669 C8H15ClFNO4+ 14 243.0668 0.48
244.0514 C12H7FN3O2+ 14 244.0517 -1.21
246.0309 C11H5FN3O3+ 13 246.0309 -0.07
248.002 C11H4ClFN3O+ 10 248.0021 -0.5
252.0336 C16H9ClO+ 9 252.0336 -0.29
252.0693 C15H9FN2O+ 8 252.0693 -0.02
257.0468 C12H6FN4O2+ 13 257.0469 -0.33
260.0273 C14H8ClFNO+ 11 260.0273 0.09
262.0533 C16H7FN2O+ 10 262.0537 -1.51
263.9974 C16H5ClO2+ 9 263.9973 0.51
266.0126 C11H6ClFN3O2+ 10 266.0127 -0.31
271.0624 C13H8FN4O2+ 13 271.0626 -0.51
272.0338 C12H5FN4O3+ 11 272.034 -0.74
274.0622 C13H9FN3O3+ 15 274.0622 -0.15
277.0645 C16H8FN3O+ 13 277.0646 -0.44
280.0643 C16H9FN2O2+ 12 280.0643 0.23
287.038 C15H9ClFN2O+ 13 287.0382 -0.81
301.0724 C17H9N4O2+ 10 301.072 1.23
304.0518 C17H7FN3O2+ 13 304.0517 0.51
304.075 C13H16ClFNO4+ 13 304.0746 1.18
306.0674 C17H9FN3O2+ 13 306.0673 0.23
315.033 C16H9ClFN2O2+ 11 315.0331 -0.19
318.0683 C20H13ClNO+ 14 318.068 0.79
320.0227 C17H5FN2O4+ 10 320.0228 -0.15
326.0497 C17H10ClFN3O+ 8 326.0491 1.93
331.0623 C18H8FN4O2+ 12 331.0626 -0.94
340.0285 C17H8ClFN3O2+ 8 340.0284 0.4
341.0359 C17H9ClFN3O2+ 8 341.0362 -0.71
342.0441 C17H10ClFN3O2+ 8 342.044 0.24
349.0484 C21H7N3O3+ 9 349.0482 0.59
355.0389 C20H6FN3O3+ 8 355.0388 0.4
367.0393 C18H9ClFN4O2+ 8 367.0393 0.08
383.0342 C18H9ClFN4O3+ 5 383.0342 0.14
391.0836 C20H12FN4O4+ 3 391.0837 -0.36
397.0499 C19H11ClFN4O3+ 3 397.0498 0.29
427.0605 C20H13ClFN4O4+ 1 427.0604 0.35
459.0867 C21H17ClFN4O5+ 1 459.0866 0.27
PK$NUM_PEAK: 172
PK$PEAK: m/z int. rel.int.
53.0386 11404.6 3
65.0385 41620.8 12
69.9924 14036.1 4
73.0284 31647.1 9
77.0385 5780.2 1
78.0338 11297.7 3
79.0542 14784.2 4
80.0495 11294 3
81.0335 19132.1 5
86.0236 16870.8 5
86.9876 3346.8 1
90.0339 89666.8 26
91.019 21315.8 6
91.0543 63541.2 19
92.0496 7173.2 2
93.0336 29354.3 8
95.0492 43912.7 13
96.0444 8847.4 2
97.0033 3500.6 1
98.9993 9719 2
102.0339 4072.7 1
103.054 4875.8 1
104.0495 108958.7 32
105.0335 8132.4 2
105.0448 18121.7 5
106.0288 73317.2 22
107.0491 10996.9 3
108.0442 16468.8 4
110.9998 4065 1
111.0441 74469.3 22
113.0235 4541.7 1
113.0347 4068 1
117.0573 32838.9 9
118.0288 12735.5 3
119.0366 55348.9 16
119.0603 5700.5 1
120.0444 460766.3 138
124.0392 6331.5 1
125.0152 7094.2 2
125.0598 7156.8 2
126.9945 11819.6 3
127.0302 3839.3 1
128.002 3565.2 1
129.0098 30845.5 9
129.0448 7411.2 2
130.0398 23752.8 7
130.0526 4338.8 1
131.0605 11855.9 3
132.0291 11687.8 3
132.0444 120397.8 36
132.0556 6670.7 2
133.0395 10501.9 3
134.0237 19298.8 5
134.0477 5669.7 1
134.06 83989 25
136.0392 50574 15
138.0105 508371.9 152
138.9947 8753 2
139.0059 24564.7 7
141.0099 10494.9 3
143.0059 7987.3 2
143.0253 6277.1 1
144.032 43064.9 12
144.0447 5640.7 1
144.0555 21837.7 6
145.0396 419841.4 126
146.0471 5380.8 1
147.0554 17249.8 5
150.035 43987.7 13
154.0052 4316.4 1
154.04 6020.2 1
154.9893 8218 2
156.0012 7333.3 2
158.0234 3515.5 1
159.0354 4329.3 1
160.0268 9085.8 2
160.0506 31224.9 9
161.0345 68523 20
161.0706 3432.3 1
162.035 29678.4 8
162.0426 15374.5 4
163.006 26959.4 8
163.0501 43255.4 12
164.0342 290802.2 87
165.0461 3914.3 1
166.0054 19940.2 5
168.001 17840.5 5
168.0456 4835.7 1
170.035 73182.9 21
171.055 6613.3 1
173.0341 16916.8 5
174.0458 7136.6 2
175.0302 52460.3 15
176.038 160704.7 48
178.0299 125866.6 37
179.0007 226858.2 68
180.0455 15511.2 4
183.0121 53853.2 16
183.996 97186.2 29
185.0346 6956.9 2
186.0459 3704.5 1
187.0297 6567.5 1
188.038 1190896 357
189.0459 20773.2 6
190.041 21964.6 6
190.0499 102586.9 30
193.061 11695.6 3
195.012 7494.8 2
195.0566 9554.2 2
196.0503 5405.2 1
198.0298 10367.6 3
200.0467 3953.8 1
202.0615 7785.7 2
203.0249 18553.8 5
204.0331 12720.6 3
204.0768 64978.4 19
205.0409 141519.2 42
205.0607 104296.9 31
207.0675 4083.1 1
211.0067 38893 11
211.9909 64103.8 19
213.0564 3507.5 1
214.0065 67012.6 20
214.0609 74806.9 22
220.0514 22047 6
221.0358 21476.9 6
223.0069 54030.4 16
223.9911 27659.9 8
228.0446 29631.2 8
228.0567 5437.2 1
229.028 16630.4 4
230.036 194962.5 58
231.02 208638.6 62
232.0517 55092.8 16
241.0519 43078.9 12
243.0669 5281.9 1
244.0514 28078.8 8
246.0309 380419.1 114
248.002 5072.8 1
252.0336 7246.8 2
252.0693 5019.8 1
257.0468 79019 23
260.0273 7080.2 2
262.0533 8938.9 2
263.9974 8881.7 2
266.0126 135044.8 40
271.0624 11597.5 3
272.0338 26634.8 8
274.0622 94647 28
277.0645 15950.2 4
280.0643 15385.9 4
287.038 4928.7 1
301.0724 8387 2
304.0518 24612 7
304.075 10246.4 3
306.0674 315623.9 94
315.033 291252.1 87
318.0683 16141.3 4
320.0227 19583.7 5
326.0497 8502.4 2
331.0623 20347.3 6
340.0285 194478.3 58
341.0359 19109 5
342.0441 178266.2 53
349.0484 17732.7 5
355.0389 51305.4 15
367.0393 525661.5 157
383.0342 534416.9 160
391.0836 23824.3 7
397.0499 42400.1 12
427.0605 3325009.5 999
459.0867 8546.8 2
//
