ACCESSION: MSBNK-LCSB-LU124006
RECORD_TITLE: Fluoxastrobin; LC-ESI-QFT; MS2; CE: 90; 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 9200
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9199
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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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 13738833.75
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: splash10-005i-4900000000-8f5c599b3626c7d8d378
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0151 C4H2+ 1 50.0151 0.91
51.0228 C4H3+ 1 51.0229 -2.02
52.0181 C3H2N+ 1 52.0182 -0.59
52.0308 C4H4+ 1 52.0308 0.97
53.0022 C3HO+ 2 53.0022 0.35
53.0386 C4H5+ 1 53.0386 0.76
53.9976 C2NO+ 1 53.9974 3.6
54.0465 C4H6+ 1 54.0464 0.99
55.0179 C3H3O+ 2 55.0178 0.54
56.013 C2H2NO+ 1 56.0131 -1.09
57.0135 C3H2F+ 1 57.0135 0.22
58.0088 C2HFN+ 1 58.0088 0.84
63.0229 C5H3+ 2 63.0229 -0.07
64.0182 C4H2N+ 1 64.0182 -0.37
64.0308 C5H4+ 2 64.0308 0.06
65.0386 C5H5+ 2 65.0386 -0.1
66.0464 C5H6+ 2 66.0464 -0.13
67.0542 C5H7+ 2 67.0542 -0.15
68.0494 C4H6N+ 1 68.0495 -1.03
69.0083 C2HN2O+ 1 69.0083 -0.09
69.9924 C2NO2+ 1 69.9924 -0.06
70.0087 C3HFN+ 1 70.0088 -0.66
71.0291 C4H4F+ 1 71.0292 -0.14
72.9839 C3H2Cl+ 1 72.984 -0.11
73.0196 C2H2FN2+ 1 73.0197 -0.32
74.0151 C6H2+ 2 74.0151 -0.21
75.0229 C6H3+ 2 75.0229 -0.01
76.0182 C5H2N+ 2 76.0182 -0.29
76.0307 C6H4+ 2 76.0308 -0.73
77.026 C5H3N+ 3 77.026 -0.09
77.0385 C6H5+ 2 77.0386 -0.42
78.0338 C5H4N+ 3 78.0338 0.08
79.0178 C5H3O+ 4 79.0178 -0.08
79.0417 C5H5N+ 3 79.0417 0.04
79.0542 C6H7+ 3 79.0542 0.1
80.0254 FH3N3O+ 4 80.0255 -0.36
80.0494 C5H6N+ 3 80.0495 -0.55
81.0335 C5H5O+ 4 81.0335 0.15
82.0287 C4H4NO+ 3 82.0287 -0.98
83.0291 C5H4F+ 1 83.0292 -0.64
84.9839 C4H2Cl+ 2 84.984 -0.13
86.0036 C3HFNO+ 3 86.0037 -0.58
86.9878 C3FO2+ 3 86.9877 1.36
86.9996 C4H4Cl+ 3 86.9996 0.44
88.0308 C7H4+ 3 88.0308 0.55
89.026 C6H3N+ 3 89.026 0.51
89.0386 C7H5+ 3 89.0386 0.73
90.0339 C6H4N+ 3 90.0338 0.52
91.0417 C6H5N+ 3 91.0417 0.45
92.0257 C6H4O+ 5 92.0257 0.12
92.0368 C5H4N2+ 2 92.0369 -0.83
92.0495 C6H6N+ 3 92.0495 0.47
93.0336 C6H5O+ 4 93.0335 0.72
94.0413 C6H6O+ 5 94.0413 0.32
95.0292 C6H4F+ 1 95.0292 0.97
95.0492 C6H7O+ 5 95.0491 0.35
96.0369 C6H5F+ 1 96.037 -0.44
96.0444 C5H6NO+ 5 96.0444 -0.07
97.0522 C5H7NO+ 5 97.0522 -0.43
98.0362 C5H6O2+ 6 98.0362 -0.25
98.9996 C5H4Cl+ 4 98.9996 0.2
100.0182 C7H2N+ 3 100.0182 -0.19
102.0339 C7H4N+ 3 102.0338 0.26
103.0417 C7H5N+ 4 103.0417 0
104.037 C6H4N2+ 3 104.0369 1.39
104.0495 C7H6N+ 4 104.0495 -0.04
105.0336 C7H5O+ 6 105.0335 0.71
105.0447 C6H5N2+ 3 105.0447 0.17
106.0215 C7H3F+ 1 106.0213 1.65
106.0288 C6H4NO+ 6 106.0287 0.19
107.0292 C7H4F+ 1 107.0292 0.33
108.0206 C6H4O2+ 7 108.0206 0.47
108.0245 C6H3FN+ 1 108.0244 0.53
108.037 C7H5F+ 1 108.037 0.01
108.0442 CH5FN4O+ 6 108.0442 0.36
109.0323 C6H4FN+ 1 109.0322 0.22
110.0161 C6H3FO+ 4 110.0162 -1.36
110.06 C6H8NO+ 6 110.06 -0.21
110.9996 C6H4Cl+ 4 110.9996 0.12
111.0441 C6H7O2+ 7 111.0441 0.44
112.0075 C6H5Cl+ 4 112.0074 0.36
112.0319 C6H5FO+ 4 112.0319 0.45
113.0259 C2H6FO4+ 4 113.0245 12.35
113.0397 C6H6FO+ 4 113.0397 -0.19
114.0339 C8H4N+ 5 114.0338 0.87
114.9946 C5H4ClO+ 5 114.9945 0.54
115.0293 C7H3N2+ 5 115.0291 1.59
115.0416 C8H5N+ 5 115.0417 -0.1
116.0369 C7H4N2+ 4 116.0369 -0.3
116.0496 C8H6N+ 5 116.0495 0.92
116.9902 C5H3ClF+ 1 116.9902 0.45
117.0448 C7H5N2+ 4 117.0447 0.39
117.0573 C8H7N+ 5 117.0573 0.1
118.0288 C7H4NO+ 7 118.0287 0.4
118.0527 CH9FNO4+ 5 118.051 14.22
119.0366 C7H5NO+ 7 119.0366 0.18
120.0444 C7H6NO+ 7 120.0444 0.4
121.0323 C7H4FN+ 1 121.0322 0.34
121.0396 C6H5N2O+ 5 121.0396 -0.49
122.0401 C7H5FN+ 1 122.0401 0.18
122.9995 C2H3ClFN3+ 4 122.9994 0.69
123.0353 C6H4FN2+ 2 123.0353 0.05
124.0392 CH5FN4O2+ 6 124.0391 0.52
125.0153 C7H6Cl+ 5 125.0153 -0.02
125.0597 C7H9O2+ 7 125.0597 0.08
126.0349 C6H5FNO+ 4 126.035 -0.43
127.0291 C8H3N2+ 5 127.0291 -0.09
128.0024 C6H5ClO+ 6 128.0023 0.66
128.0371 C8H4N2+ 5 128.0369 1.9
129.0102 C6H6ClO+ 6 129.0102 0.33
129.0447 C8H5N2+ 5 129.0447 0.02
130.0289 C8H4NO+ 7 130.0287 1.61
130.04 C7H4N3+ 8 130.04 0.3
131.0368 C8H5NO+ 7 131.0366 1.51
131.0603 C8H7N2+ 5 131.0604 -0.28
132.0244 C8H3FN+ 1 132.0244 0
132.0445 C8H6NO+ 7 132.0444 1.05
133.0323 C8H4FN+ 1 133.0322 0.36
134.0235 C2H3FN4O2+ 6 134.0235 0.25
134.0283 C7H3FN2+ 2 134.0275 5.98
134.0401 C8H5FN+ 1 134.0401 0.27
134.0472 C7H6N2O+ 6 134.0475 -1.63
134.06 C8H8NO+ 7 134.06 -0.51
135.0307 C5H3N4O+ 7 135.0301 4.21
135.0357 C7H4FN2+ 2 135.0353 3.02
135.0554 C7H7N2O+ 6 135.0553 1.12
137.0027 C7H4ClN+ 7 137.0027 -0.13
137.0272 C7H4FNO+ 4 137.0271 0.27
137.0471 C7H7NO2+ 6 137.0471 -0.27
138.0106 C7H5ClN+ 8 138.0105 0.66
138.9947 C7H4ClO+ 5 138.9945 1.27
139.0058 C6H4ClN2+ 7 139.0058 0.15
140.0028 C7H5ClO+ 5 140.0023 3.57
140.0369 C9H4N2+ 6 140.0369 -0.21
140.9901 C7H3ClF+ 1 140.9902 -0.24
141.0447 C9H5N2+ 6 141.0447 -0.08
143.0058 C7H5ClF+ 2 143.0058 0.02
143.0366 C9H5NO+ 8 143.0366 0.11
143.0478 C8H5N3+ 8 143.0478 -0.01
144.0318 C8H4N2O+ 7 144.0318 -0.27
144.0444 C9H6NO+ 8 144.0444 0.34
144.0557 C8H6N3+ 8 144.0556 0.54
145.0323 C9H4FN+ 1 145.0322 0.77
145.0396 C8H5N2O+ 7 145.0396 -0.14
146.023 C3H3FN4O2+ 7 146.0235 -2.79
147.0354 C8H4FN2+ 2 147.0353 0.5
147.0554 C8H7N2O+ 6 147.0553 0.63
147.9948 C8H3ClN+ 6 147.9949 -0.02
148.0194 C8H3FNO+ 4 148.0193 0.77
148.0304 C7H3FN3+ 7 148.0306 -0.8
148.0432 C8H5FN2+ 2 148.0431 0.62
149.027 C8H4FNO+ 5 149.0271 -0.75
149.0515 C8H6FN2+ 2 149.051 3.41
150.035 C8H5FNO+ 4 150.035 0.39
151.0057 C7H4ClN2+ 7 151.0058 -0.65
151.0427 C8H6FNO+ 5 151.0428 -0.5
152.0381 C7H5FN2O+ 6 152.038 0.14
152.0508 C8H7FNO+ 4 152.0506 1.33
152.0626 C12H8+ 5 152.0621 3.51
154.04 C9H4N3+ 10 154.04 0.09
154.9897 C7H4ClO2+ 5 154.9894 1.69
155.0353 C8H3N4+ 10 155.0352 0.33
156.001 C7H4ClFN+ 3 156.0011 -0.31
156.0554 C9H6N3+ 10 156.0556 -1.73
157.0398 C9H5N2O+ 7 157.0396 1.16
158.0276 C3H8ClFN2O2+ 3 158.0253 14.65
158.0475 C9H6N2O+ 8 158.0475 0.4
159.0354 C9H4FN2+ 3 159.0353 0.88
159.0551 C9H7N2O+ 8 159.0553 -1.41
160.0269 C8H4N2O2+ 6 160.0267 0.87
160.0432 C9H5FN2+ 3 160.0431 0.23
161.0272 C9H4FNO+ 5 161.0271 0.56
161.0341 C8H5N2O2+ 7 161.0346 -2.62
161.071 C9H9N2O+ 8 161.0709 0.54
162.0349 C9H5FNO+ 5 162.035 -0.46
162.0428 C5H9ClN3O+ 5 162.0429 -0.51
162.0546 C4H7FN4O2+ 9 162.0548 -1.18
163.0057 C8H4ClN2+ 7 163.0058 -0.2
163.0303 C8H4FN2O+ 6 163.0302 0.43
163.0428 C9H6FNO+ 5 163.0428 0.31
163.0504 C8H7N2O2+ 6 163.0502 1.19
164.0011 C7H3ClN3+ 8 164.001 0.31
164.0336 C3H5FN4O3+ 7 164.034 -2.48
165.0222 C8H4FNO2+ 6 165.0221 0.77
165.0458 C8H6FN2O+ 6 165.0459 -0.56
165.058 C9H8FNO+ 6 165.0584 -2.89
166.03 C8H5FNO2+ 6 166.0299 0.69
166.0407 C3H12ClFO4+ 11 166.0403 2.39
167.0377 C8H6FNO2+ 7 167.0377 -0.12
168.0011 C8H4ClFN+ 3 168.0011 0.01
168.0317 C10H4N2O+ 8 168.0318 -0.73
168.0455 C8H7FNO2+ 7 168.0455 -0.01
168.0559 C3H14ClFO4+ 11 168.0559 -0.32
169.0396 C10H5N2O+ 8 169.0396 -0.17
170.0528 C12H7F+ 3 170.0526 1.15
172.0306 C5H10ClFO3+ 7 172.0297 5
172.0429 C10H5FN2+ 4 172.0431 -1.29
173.0384 C8H10ClO2+ 7 173.0364 11.42
173.0509 C10H6FN2+ 3 173.051 -0.38
174.0463 C9H5FN3+ 7 174.0462 0.53
175.0302 C9H4FN2O+ 6 175.0302 0.14
176.038 C9H5FN2O+ 6 176.038 -0.02
177.0459 C9H6FN2O+ 6 177.0459 0.34
177.0573 C13H7N+ 8 177.0573 0.23
178.0297 C9H5FNO2+ 8 178.0299 -0.99
178.0651 C13H8N+ 9 178.0651 -0.36
179.0608 C12H7N2+ 8 179.0604 2.49
181.0395 C11H5N2O+ 10 181.0396 -0.92
182.0348 C10H4N3O+ 13 182.0349 -0.46
182.0612 C9H9FNO2+ 8 182.0612 0.19
183.9961 C8H4ClFNO+ 5 183.996 0.53
185.0387 C9H10ClO2+ 7 185.0364 12.5
186.0459 C10H5FN3+ 8 186.0462 -1.38
187.0302 C10H4FN2O+ 7 187.0302 -0.1
187.0554 C6H13ClFO3+ 5 187.0532 11.84
188.0381 C10H5FN2O+ 7 188.038 0.17
189.0459 C10H6FN2O+ 7 189.0459 0.03
190.0411 C9H5FN3O+ 11 190.0411 -0.1
191.0252 C9H4FN2O2+ 8 191.0251 0.52
191.0607 C13H7N2+ 8 191.0604 1.5
192.068 C13H8N2+ 9 192.0682 -1.18
195.0327 C9H6FNO3+ 8 195.0326 0.23
195.0479 C13H6FN+ 4 195.0479 0.01
195.0563 C9H8FN2O2+ 8 195.0564 -0.58
196.0566 CH13ClN4O5+ 3 196.0569 -1.63
197.0635 C13H8FN+ 4 197.0635 -0.1
199.041 C6H11ClFNO3+ 11 199.0406 1.81
202.0526 C14H6N2+ 10 202.0525 0.38
203.0605 C14H7N2+ 10 203.0604 0.78
204.0683 C14H8N2+ 10 204.0682 0.35
205.0407 C10H6FN2O2+ 8 205.0408 -0.17
205.0757 C14H9N2+ 9 205.076 -1.63
207.0563 C10H8FN2O2+ 8 207.0564 -0.71
208.0557 C14H7FN+ 4 208.0557 -0.12
215.0604 C15H7N2+ 10 215.0604 0.33
218.0716 C7H16ClFO4+ 13 218.0716 0.2
220.0279 C10H5FN2O3+ 9 220.0279 0.13
222.0583 C14H7FN2+ 5 222.0588 -2
223.0667 C14H8FN2+ 4 223.0666 0.22
224.0506 C14H7FNO+ 7 224.0506 -0.27
225.0581 C14H8FNO+ 8 225.0584 -1.46
228.0563 C8H14ClFO4+ 13 228.0559 1.86
230.0357 C11H5FN3O2+ 13 230.036 -1.24
230.0714 C15H8N3+ 13 230.0713 0.58
232.0632 C15H8N2O+ 11 232.0631 0.39
233.0501 C14H11ClF+ 7 233.0528 -11.38
241.052 C12H6FN4O+ 13 241.052 0.07
248.0615 C15H7FN3+ 10 248.0619 -1.3
250.0533 C15H7FN2O+ 10 250.0537 -1.65
251.0616 C15H8FN2O+ 8 251.0615 0.5
263.0603 C19H7N2+ 10 263.0604 -0.1
279.0564 C16H8FN2O2+ 12 279.0564 -0.28
PK$NUM_PEAK: 252
PK$PEAK: m/z int. rel.int.
50.0151 8545.1 8
51.0228 15370.1 14
52.0181 13671.3 12
52.0308 6894.3 6
53.0022 63299.3 59
53.0386 87221.2 82
53.9976 7386.2 6
54.0465 15125 14
55.0179 23252.7 21
56.013 3523.7 3
57.0135 15712.4 14
58.0088 4341.6 4
63.0229 163920.5 154
64.0182 41340.6 38
64.0308 51179.6 48
65.0386 389524.8 367
66.0464 110087.5 103
67.0542 10076.8 9
68.0494 5684.7 5
69.0083 17596.5 16
69.9924 61582.5 58
70.0087 15520.3 14
71.0291 16942.9 15
72.9839 24650 23
73.0196 28280.4 26
74.0151 97862.3 92
75.0229 1059851.6 999
76.0182 64502.3 60
76.0307 47863 45
77.026 17575.5 16
77.0385 106712.7 100
78.0338 160319.6 151
79.0178 38939.4 36
79.0417 25752.8 24
79.0542 13680.8 12
80.0254 3861.5 3
80.0494 22536.8 21
81.0335 106551 100
82.0287 4500.7 4
83.0291 25764.3 24
84.9839 45830.3 43
86.0036 6007.1 5
86.9878 20316 19
86.9996 113697.3 107
88.0308 8996.5 8
89.026 12450.3 11
89.0386 29687.7 27
90.0339 337424.1 318
91.0417 121114.3 114
92.0257 162564 153
92.0368 13360.5 12
92.0495 86408.7 81
93.0336 54849.2 51
94.0413 62112 58
95.0292 30405.1 28
95.0492 280979.1 264
96.0369 9896.2 9
96.0444 43000.6 40
97.0522 14231.3 13
98.0362 13083.8 12
98.9996 105841.8 99
100.0182 43794.3 41
102.0339 438320.2 413
103.0417 24749.9 23
104.037 3980.7 3
104.0495 26562.2 25
105.0336 256482.8 241
105.0447 132603.6 124
106.0215 13370.6 12
106.0288 76680.9 72
107.0292 169822.3 160
108.0206 4104.5 3
108.0245 12333.7 11
108.037 13946.1 13
108.0442 22064.5 20
109.0323 40616.4 38
110.0161 5059.8 4
110.06 4681.2 4
110.9996 156025.5 147
111.0441 129522.6 122
112.0075 20866.4 19
112.0319 9990.5 9
113.0259 8191.2 7
113.0397 103219.2 97
114.0339 74786.6 70
114.9946 8877.9 8
115.0293 5139.5 4
115.0416 67766 63
116.0369 73837.4 69
116.0496 7133.6 6
116.9902 7715.2 7
117.0448 45334.2 42
117.0573 3532.6 3
118.0288 26995.9 25
118.0527 18013.3 16
119.0366 73066.5 68
120.0444 326426.5 307
121.0323 92574.9 87
121.0396 31046.2 29
122.0401 180724.9 170
122.9995 16858.3 15
123.0353 149512.1 140
124.0392 4236.8 3
125.0153 7021.3 6
125.0597 8741.1 8
126.0349 5826.8 5
127.0291 18054.9 17
128.0024 59049.6 55
128.0371 20409.3 19
129.0102 366056.1 345
129.0447 279269.1 263
130.0289 99046.9 93
130.04 899698.8 848
131.0368 11600.9 10
131.0603 3675.1 3
132.0244 141060.3 132
132.0445 16666.4 15
133.0323 279396.8 263
134.0235 8160.5 7
134.0283 3921.2 3
134.0401 71514.5 67
134.0472 17817.5 16
134.06 8620 8
135.0307 4438.8 4
135.0357 6729.7 6
135.0554 5801.9 5
137.0027 17666.2 16
137.0272 42142.8 39
137.0471 10615.9 10
138.0106 149315 140
138.9947 58695.7 55
139.0058 685155.4 645
140.0028 8219.7 7
140.0369 47294 44
140.9901 105620.9 99
141.0447 12510.5 11
143.0058 7336.4 6
143.0366 8017.2 7
143.0478 4605.6 4
144.0318 43539.3 41
144.0444 5747.7 5
144.0557 4704.9 4
145.0323 13835.2 13
145.0396 77028.4 72
146.023 4467.6 4
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//
