ACCESSION: MSBNK-LCSB-LU124005
RECORD_TITLE: Fluoxastrobin; LC-ESI-QFT; MS2; CE: 75; 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 9196
COMMENT: ORIGINAL_PRECURSOR_SCAN_NO 9195
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$MASS_SPECTROMETRY: COLLISION_ENERGY 75
AC$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 13863831.28125
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-2900000000-394b63d33d8d093687be
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
50.0152 C4H2+ 1 50.0151 1.44
51.0229 C4H3+ 1 51.0229 -1.12
52.0182 C3H2N+ 1 52.0182 0.59
52.0308 C4H4+ 1 52.0308 1.41
53.0022 C3HO+ 2 53.0022 0.42
53.0386 C4H5+ 1 53.0386 0.33
53.9975 C2NO+ 1 53.9974 1.13
54.0462 C4H6+ 1 54.0464 -2.89
55.0178 C3H3O+ 2 55.0178 0.12
56.0131 C2H2NO+ 1 56.0131 0.14
57.0135 C3H2F+ 1 57.0135 0.09
58.0086 C2HFN+ 1 58.0088 -2.78
63.0229 C5H3+ 2 63.0229 -0.13
64.0181 C4H2N+ 1 64.0182 -1.68
64.0306 FH3N3+ 2 64.0306 1.04
65.0386 C5H5+ 2 65.0386 0.02
66.0464 C5H6+ 2 66.0464 0.33
67.0543 C5H7+ 2 67.0542 0.42
68.0494 C4H6N+ 1 68.0495 -0.46
68.997 C3HO2+ 2 68.9971 -1.82
69.0083 C2HN2O+ 1 69.0083 -0.31
69.9924 C2NO2+ 1 69.9924 0.26
70.0087 C3HFN+ 1 70.0088 -0.44
71.0292 C4H4F+ 1 71.0292 0.18
72.0244 C3H3FN+ 1 72.0244 0.22
72.9839 C3H2Cl+ 1 72.984 -0.53
73.0196 C2H2FN2+ 1 73.0197 -1.05
73.0285 C3H5O2+ 3 73.0284 1.21
74.0037 C2HFNO+ 1 74.0037 0.88
74.015 C6H2+ 2 74.0151 -1.24
75.0229 C6H3+ 2 75.0229 -0.21
76.0181 C5H2N+ 2 76.0182 -1.19
77.026 C5H3N+ 2 77.026 -0.19
77.0385 C6H5+ 2 77.0386 -0.42
78.0338 C5H4N+ 3 78.0338 0.17
79.0179 C5H3O+ 4 79.0178 0.21
79.0417 C5H5N+ 3 79.0417 0.91
79.0541 CH6FN3+ 2 79.054 0.8
80.0252 FH3N3O+ 4 80.0255 -3.22
80.0494 C5H6N+ 3 80.0495 -0.64
81.0335 C5H5O+ 4 81.0335 0.05
83.0291 C5H4F+ 1 83.0292 -0.37
84.984 C4H2Cl+ 2 84.984 1.13
86.0038 C3HFNO+ 3 86.0037 1.01
86.9877 C3FO2+ 3 86.9877 0.57
86.9996 C4H4Cl+ 3 86.9996 0.27
88.0308 C7H4+ 3 88.0308 0.29
89.026 C6H3N+ 3 89.026 0.08
89.0386 C7H5+ 3 89.0386 -0.21
90.0338 C6H4N+ 3 90.0338 0.18
91.0417 C6H5N+ 3 91.0417 0.45
91.0543 C7H7+ 3 91.0542 0.5
92.0257 C6H4O+ 5 92.0257 0.2
92.037 C5H4N2+ 2 92.0369 0.67
92.0495 C6H6N+ 3 92.0495 0.14
93.0336 C6H5O+ 4 93.0335 0.63
94.0414 C6H6O+ 5 94.0413 0.4
95.0292 C6H4F+ 1 95.0292 0.73
95.0492 C6H7O+ 5 95.0491 0.19
96.0371 C6H5F+ 1 96.037 0.91
96.0443 C5H6NO+ 5 96.0444 -0.54
97.0523 C5H7NO+ 5 97.0522 0.44
98.0363 C5H6O2+ 6 98.0362 0.37
98.9996 C5H4Cl+ 4 98.9996 -0.11
100.0181 C7H2N+ 4 100.0182 -0.72
102.0338 C7H4N+ 3 102.0338 0.11
103.0417 C7H5N+ 3 103.0417 0.59
103.0541 C3H6FN3+ 3 103.054 0.65
104.0144 C3H3FNO2+ 5 104.0142 2.04
104.0369 C6H4N2+ 3 104.0369 -0.37
104.0495 C7H6N+ 4 104.0495 -0.18
105.0335 C7H5O+ 5 105.0335 0.49
105.0447 C6H5N2+ 3 105.0447 -0.04
106.0212 C7H3F+ 1 106.0213 -1.44
106.0287 C6H4NO+ 6 106.0287 -0.17
106.0525 C6H6N2+ 3 106.0525 -0.29
107.0292 C7H4F+ 1 107.0292 0.04
107.0491 C7H7O+ 5 107.0491 -0.29
108.0206 C6H4O2+ 6 108.0206 0.04
108.0244 C6H3FN+ 1 108.0244 0.39
108.0371 C7H5F+ 1 108.037 1.21
108.0442 CH5FN4O+ 6 108.0442 0.43
109.0284 C6H5O2+ 7 109.0284 0.22
109.0323 C6H4FN+ 1 109.0322 0.22
110.06 C6H8NO+ 7 110.06 0.07
110.9996 C6H4Cl+ 4 110.9996 -0.09
111.0441 C6H7O2+ 7 111.0441 0.16
112.0074 C6H5Cl+ 4 112.0074 -0.52
112.0319 C6H5FO+ 4 112.0319 -0.36
113.015 CH5ClFN3+ 5 113.0151 -0.8
113.0397 C6H6FO+ 4 113.0397 -0.25
114.0338 C8H4N+ 5 114.0338 0
114.9946 C5H4ClO+ 5 114.9945 0.74
115.0292 C7H3N2+ 4 115.0291 0.79
115.0417 C8H5N+ 5 115.0417 0.43
116.0369 C7H4N2+ 4 116.0369 -0.37
116.0495 C8H6N+ 5 116.0495 0.27
117.0447 C7H5N2+ 4 117.0447 -0.07
117.0575 C8H7N+ 5 117.0573 1.86
118.0286 C2H3FN4O+ 7 118.0285 0.8
118.0526 CH9FNO4+ 4 118.051 13.5
119.0366 C7H5NO+ 7 119.0366 0.56
119.0601 C7H7N2+ 3 119.0604 -2.56
120.0444 C7H6NO+ 7 120.0444 0.21
121.0323 C7H4FN+ 1 121.0322 0.97
121.0396 C6H5N2O+ 5 121.0396 0.01
122.0401 C7H5FN+ 1 122.0401 0
122.9993 C2H3ClFN3+ 4 122.9994 -0.56
123.0242 C7H4FO+ 4 123.0241 0.94
123.0353 C6H4FN2+ 1 123.0353 -0.2
125.0153 C7H6Cl+ 5 125.0153 0.23
125.0597 C7H9O2+ 7 125.0597 -0.04
126.0106 C6H5ClN+ 7 126.0105 0.94
126.0348 C6H5FNO+ 4 126.035 -1.28
127.0293 C8H3N2+ 5 127.0291 1.53
128.0024 C6H5ClO+ 6 128.0023 0.19
128.0369 C8H4N2+ 5 128.0369 -0.13
129.0102 C6H6ClO+ 6 129.0102 -0.03
129.0447 C8H5N2+ 5 129.0447 -0.22
130.0289 C8H4NO+ 7 130.0287 1.26
130.04 C7H4N3+ 8 130.04 0.06
131.0365 C8H5NO+ 7 131.0366 -0.12
131.0604 C8H7N2+ 5 131.0604 0.53
132.0244 C8H3FN+ 1 132.0244 -0.12
132.0443 C3H5FN4O+ 7 132.0442 0.49
133.0323 C8H4FN+ 1 133.0322 0.25
133.0395 C7H5N2O+ 5 133.0396 -1.32
134.0236 C7H4NO2+ 6 134.0237 -0.33
134.0401 C8H5FN+ 1 134.0401 0.27
134.0474 C7H6N2O+ 6 134.0475 -0.15
134.0601 C8H8NO+ 7 134.06 0.74
135.0242 C8H4FO+ 4 135.0241 0.67
135.0307 C5H3N4O+ 7 135.0301 4.1
135.0355 C7H4FN2+ 2 135.0353 1.21
135.048 C8H6FN+ 1 135.0479 1.19
135.0553 C7H7N2O+ 6 135.0553 0.21
137.0027 C7H4ClN+ 7 137.0027 0.42
137.0273 C7H4FNO+ 4 137.0271 0.83
138.0105 C7H5ClN+ 8 138.0105 0.33
139.0057 C6H4ClN2+ 7 139.0058 -0.18
140.0368 C9H4N2+ 6 140.0369 -0.64
140.9901 C7H3ClF+ 1 140.9902 -0.24
141.0447 C9H5N2+ 6 141.0447 -0.29
142.0399 C8H4N3+ 8 142.04 -0.25
142.0528 C9H6N2+ 6 142.0525 2.09
143.0062 C7H5ClF+ 1 143.0058 2.9
143.0367 C9H5NO+ 8 143.0366 1.29
144.0318 C8H4N2O+ 6 144.0318 0.15
144.0445 C9H6NO+ 8 144.0444 0.56
144.0557 C8H6N3+ 8 144.0556 0.22
145.033 C9H4FN+ 1 145.0322 5.29
145.0396 C8H5N2O+ 7 145.0396 -0.25
146.0234 C3H3FN4O2+ 7 146.0235 -0.49
147.0354 C8H4FN2+ 2 147.0353 0.92
147.0552 C8H7N2O+ 7 147.0553 -0.83
147.9948 C8H3ClN+ 6 147.9949 -0.54
148.0194 C8H3FNO+ 4 148.0193 0.56
148.0306 C7H3FN3+ 7 148.0306 0.03
148.0436 C8H5FN2+ 2 148.0431 3.41
149.0273 C8H4FNO+ 4 149.0271 1.09
149.051 C8H6FN2+ 2 149.051 0.64
150.035 C8H5FNO+ 5 150.035 0.29
151.0058 C7H4ClN2+ 7 151.0058 0.06
151.0427 C8H6FNO+ 5 151.0428 -0.3
152.0379 C7H5FN2O+ 6 152.038 -0.76
152.0505 C8H7FNO+ 5 152.0506 -0.48
152.0622 C12H8+ 5 152.0621 0.7
153.0455 C7H6FN2O+ 7 153.0459 -2.63
154.0051 C2H4ClFN4O+ 9 154.0052 -0.93
154.0399 C9H4N3+ 10 154.04 -0.3
154.9895 C7H4ClO2+ 5 154.9894 0.7
155.0241 C9H3N2O+ 8 155.024 0.84
155.0353 C8H3N4+ 10 155.0352 0.42
156.0009 C7H4ClFN+ 3 156.0011 -0.9
156.0557 C9H6N3+ 10 156.0556 0.52
157.0396 C9H5N2O+ 8 157.0396 -0.49
158.0167 C7H6ClFN+ 4 158.0167 -0.27
158.0473 C9H6N2O+ 8 158.0475 -0.86
159.0353 C9H4FN2+ 3 159.0353 0.21
159.0552 C9H7N2O+ 8 159.0553 -0.35
160.0432 C9H5FN2+ 3 160.0431 0.23
161.0272 C9H4FNO+ 5 161.0271 0.09
161.0346 C8H5N2O2+ 6 161.0346 0.41
161.0709 C9H9N2O+ 8 161.0709 -0.12
162.0349 C9H5FNO+ 5 162.035 -0.46
162.0427 C5H9ClN3O+ 5 162.0429 -1.26
162.0547 C4H7FN4O2+ 8 162.0548 -0.24
163.0057 C8H4ClN2+ 7 163.0058 -0.1
163.0428 C9H6FNO+ 5 163.0428 0.03
163.0503 C8H7N2O2+ 6 163.0502 0.82
164.0011 C7H3ClN3+ 8 164.001 0.31
164.0341 C8H6NO3+ 7 164.0342 -0.53
165.0222 C8H4FNO2+ 6 165.0221 1.14
165.0457 C8H6FN2O+ 6 165.0459 -0.74
165.0583 C9H8FNO+ 5 165.0584 -0.95
166.0053 C8H5ClNO+ 9 166.0054 -0.47
166.0403 C3H12ClFO4+ 11 166.0403 -0.09
166.066 C9H9FNO+ 6 166.0663 -1.47
167.0379 C8H6FNO2+ 6 167.0377 1.16
167.0478 C10H5N3+ 11 167.0478 0.13
168.0011 C8H4ClFN+ 3 168.0011 0.01
168.032 C10H4N2O+ 8 168.0318 0.91
168.0455 C8H7FNO2+ 7 168.0455 -0.19
168.0561 C3H14ClFO4+ 11 168.0559 1.31
169.0397 C10H5N2O+ 8 169.0396 0.38
170.0349 C9H4N3O+ 12 170.0349 -0.13
170.0531 C12H7F+ 2 170.0526 2.85
171.0191 C9H3N2O2+ 7 171.0189 0.99
171.0548 C10H7N2O+ 10 171.0553 -2.63
172.0305 C5H10ClFO3+ 7 172.0297 4.74
172.0426 C10H5FN2+ 4 172.0431 -3.33
172.0502 C9H6N3O+ 12 172.0505 -1.88
173.0386 C8H10ClO2+ 7 173.0364 13.09
173.051 C10H6FN2+ 3 173.051 0.15
174.0466 C14H6+ 7 174.0464 1.04
174.0663 C2H16ClFO5+ 12 174.0665 -0.79
175.0303 C9H4FN2O+ 6 175.0302 0.31
176.0381 C9H5FN2O+ 6 176.038 0.32
176.0506 C10H7FNO+ 6 176.0506 -0.39
177.0572 C13H7N+ 9 177.0573 -0.46
178.0299 C9H5FNO2+ 7 178.0299 0.13
178.0654 C13H8N+ 8 178.0651 1.53
179.0009 C8H4ClN2O+ 6 179.0007 1.12
181.0397 C11H5N2O+ 8 181.0396 0.6
182.0611 C9H9FNO2+ 8 182.0612 -0.65
183.996 C8H4ClFNO+ 6 183.996 0.12
185.0382 C9H10ClO2+ 8 185.0364 9.61
186.0117 C8H6ClFNO+ 7 186.0116 0.15
186.0463 C15H6+ 7 186.0464 -0.32
187.0303 C10H4FN2O+ 7 187.0302 0.48
187.0407 C5H11ClFNO3+ 11 187.0406 0.36
187.0543 C6H13ClFO3+ 7 187.0532 5.97
188.038 C10H5FN2O+ 7 188.038 0.01
189.0458 C10H6FN2O+ 7 189.0459 -0.37
190.0307 C7H8ClFN2O+ 6 190.0304 1.93
191.025 C9H4FN2O2+ 8 191.0251 -0.76
191.0606 C13H7N2+ 8 191.0604 1.02
192.0682 C13H8N2+ 9 192.0682 -0.23
194.0602 C13H8NO+ 11 194.06 0.79
195.0325 C9H6FNO3+ 8 195.0326 -0.63
195.0477 C13H6FN+ 4 195.0479 -1.16
196.0576 CH13ClN4O5+ 5 196.0569 3.59
197.0636 C13H8FN+ 4 197.0635 0.21
198.03 C10H4N3O2+ 12 198.0298 0.86
200.0473 C9H11ClNO2+ 12 200.0473 0.29
201.0333 C10H4FN3O+ 11 201.0333 -0.01
202.0414 C15H6O+ 11 202.0413 0.24
202.0517 C5H12ClFN2O3+ 9 202.0515 1.04
203.0599 C14H7N2+ 9 203.0604 -2.23
204.0561 C6H14ClFO4+ 12 204.0559 0.87
204.0682 C14H8N2+ 10 204.0682 -0.17
205.041 C10H6FN2O2+ 8 205.0408 1.17
205.0758 C14H9N2+ 9 205.076 -1.11
207.0675 C9H8FN4O+ 12 207.0677 -1.01
208.0556 C14H7FN+ 4 208.0557 -0.63
213.0334 C11H4FN3O+ 11 213.0333 0.3
213.057 C11H6FN4+ 10 213.0571 -0.3
214.007 C9H6ClFNO2+ 10 214.0066 2.23
214.0412 C11H5FN3O+ 11 214.0411 0.26
215.0607 C15H7N2+ 10 215.0604 1.47
216.0568 C11H7FN3O+ 11 216.0568 0.17
218.0716 C7H16ClFO4+ 13 218.0716 0.34
219.0553 C14H7N2O+ 11 219.0553 -0.15
220.0279 C10H5FN2O3+ 9 220.0279 0.13
221.0455 C12H5N4O+ 13 221.0458 -1.11
222.0582 C14H7FN2+ 6 222.0588 -2.48
223.0073 C10H5ClFN2O+ 7 223.0069 2
223.0668 C14H8FN2+ 4 223.0666 0.98
224.0507 C14H7FNO+ 7 224.0506 0.34
225.0585 C14H8FNO+ 8 225.0584 0.16
226.0536 C13H7FN2O+ 8 226.0537 -0.2
228.0446 C16H6NO+ 12 228.0444 0.81
228.056 C8H14ClFO4+ 13 228.0559 0.32
229.0285 C16H5O2+ 12 229.0284 0.26
229.0518 C11H6FN4O+ 13 229.052 -0.89
230.0712 C15H8N3+ 13 230.0713 -0.22
232.0628 C15H8N2O+ 11 232.0631 -1.45
233.0509 C14H11ClF+ 5 233.0528 -7.91
239.0371 C14H8ClN2+ 12 239.0371 0.21
241.0517 C12H6FN4O+ 14 241.052 -1.45
248.0616 C15H7FN3+ 10 248.0619 -0.87
249.0694 C15H8FN3+ 10 249.0697 -0.97
250.0537 C15H7FN2O+ 8 250.0537 0.12
250.0773 C15H9FN3+ 10 250.0775 -0.64
251.0615 C15H8FN2O+ 8 251.0615 -0.04
252.0695 C15H9FN2O+ 8 252.0693 0.52
277.0645 C16H8FN3O+ 13 277.0646 -0.22
278.0722 C16H9FN3O+ 13 278.0724 -0.7
279.0562 C16H8FN2O2+ 11 279.0564 -0.93
280.0641 C16H9FN2O2+ 12 280.0643 -0.43
306.0674 C17H9FN3O2+ 13 306.0673 0.13
318.0682 C20H13ClNO+ 14 318.068 0.6
PK$NUM_PEAK: 292
PK$PEAK: m/z int. rel.int.
50.0152 7560.8 5
51.0229 17890.9 12
52.0182 8163.3 5
52.0308 9028.4 6
53.0022 42972 30
53.0386 59696.4 42
53.9975 5071 3
54.0462 6603 4
55.0178 21371.8 15
56.0131 6681.2 4
57.0135 4023.8 2
58.0086 3060.2 2
63.0229 88114.8 63
64.0181 27473 19
64.0306 25208.3 18
65.0386 331434.2 237
66.0464 57272.2 40
67.0543 8338.6 5
68.0494 7037.3 5
68.997 2803.2 2
69.0083 14600 10
69.9924 58598 41
70.0087 12327.4 8
71.0292 11480.5 8
72.0244 4741.2 3
72.9839 11023.8 7
73.0196 38453 27
73.0285 4721.8 3
74.0037 6810.7 4
74.015 41141.8 29
75.0229 482308.8 345
76.0181 25925.2 18
77.026 11367.5 8
77.0385 51909 37
78.0338 147932.9 105
79.0179 32495 23
79.0417 35298.6 25
79.0541 15128.3 10
80.0252 3310 2
80.0494 27928.9 19
81.0335 92537.9 66
83.0291 13693.1 9
84.984 18928.7 13
86.0038 5991 4
86.9877 29408 21
86.9996 117610.5 84
88.0308 3362.1 2
89.026 8614.3 6
89.0386 25686.6 18
90.0338 352580.9 252
91.0417 77777.7 55
91.0543 16284.7 11
92.0257 117260.9 83
92.037 11328.7 8
92.0495 83104.5 59
93.0336 71559 51
94.0414 45115 32
95.0292 12448.1 8
95.0492 205074.7 146
96.0371 5733.8 4
96.0443 43676.2 31
97.0523 23919.9 17
98.0363 11138.3 7
98.9996 102202 73
100.0181 17894.6 12
102.0338 258615.2 185
103.0417 18881.4 13
103.0541 5142.8 3
104.0144 3401.9 2
104.0369 6735.6 4
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//
