ACCESSION: MSBNK-UFZ-WANA238511C9CFPH
RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 40%; R=15000; [M+H]+
DATE: 2023.08.12
AUTHORS: Tobias Schulze, Martin Krauss, Department of Effect-Directed Analysis, Helmholtz Centre for Environmental Research - UFZ, Leipzig, Germany
LICENSE: CC0
COPYRIGHT: Copyright (C) 2023
COMMENT: CONFIDENCE Reference Standard (Level 1)
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$EXACT_MASS: 458.079325512
CH$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
193740-76-0
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: LTQ Orbitrap XL Thermo Scientific
AC$INSTRUMENT_TYPE: LC-ESI-ITFT
AC$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 40 % (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 15000
AC$MASS_SPECTROMETRY: MASS_RANGE_M/Z 50-470
AC$CHROMATOGRAPHY: COLUMN_NAME Kinetex Evo C18 2.6 um 50 x 2.1 mm
AC$CHROMATOGRAPHY: FLOW_GRADIENT 95/5 at 0 min, 95/5 at 1 min, 0/100 at 13 min, 0/100 at 24 min, 95/5 at 24.3 min, 95/5 at 32 min
AC$CHROMATOGRAPHY: FLOW_RATE 300 uL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.951 min
MS$FOCUSED_ION: BASE_PEAK 330.0812
MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5999302.5
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 3.11.2
PK$SPLASH: splash10-000i-0922000000-d6e0c90b55e01e02df8a
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0383 FH4N3+ 2 65.0384 -1.02
77.0385 C6H5+ 2 77.0386 -0.38
79.0538 CH6FN3+ 1 79.054 -2.71
86.024 C3H4NO2+ 2 86.0237 3.85
90.0338 C6H4N+ 2 90.0338 -0.18
93.0335 C6H5O+ 3 93.0335 0.6
104.0494 C7H6N+ 2 104.0495 -0.85
105.0448 C6H5N2+ 1 105.0447 0.86
111.0435 CH6FN3O2+ 2 111.0439 -3.48
118.0524 C7H6N2+ 1 118.0525 -0.93
119.0365 C7H5NO+ 3 119.0366 -0.43
120.0443 C7H6NO+ 3 120.0444 -0.42
129.0097 C4H2FN2O2+ 3 129.0095 1.8
129.0448 C8H5N2+ 1 129.0447 0.53
130.0289 C8H4NO+ 3 130.0287 1.4
130.0399 C7H4N3+ 2 130.04 -0.38
130.0521 C8H6N2+ 1 130.0525 -3.57
132.0443 C8H6NO+ 3 132.0444 -0.58
133.0518 C3H6FN4O+ 2 133.052 -1.83
134.06 C8H8NO+ 3 134.06 -0.12
138.0105 C7H5ClN+ 4 138.0105 -0.38
138.9947 C7H4ClO+ 2 138.9945 1.53
139.0056 C6H4ClN2+ 3 139.0058 -1.24
144.0318 C8H4N2O+ 2 144.0318 -0.14
145.0396 C8H5N2O+ 2 145.0396 -0.35
146.0236 C8H4NO2+ 3 146.0237 -0.1
150.035 C8H5FNO+ 2 150.035 0.18
159.0355 C9H4FN2+ 1 159.0353 1.4
160.0264 C8H4N2O2+ 1 160.0267 -1.98
160.0504 C8H6N3O+ 4 160.0505 -0.78
161.0345 C8H5N2O2+ 2 161.0346 -0.27
162.0349 C9H5FNO+ 2 162.035 -0.3
163.0057 C8H4ClN2+ 4 163.0058 -0.25
164.0341 C8H6NO3+ 3 164.0342 -0.42
166.0058 C8H3FO3+ 4 166.0061 -1.69
168.001 C8H4ClFN+ 2 168.0011 -0.33
170.0347 C9H4N3O+ 4 170.0349 -1.02
174.0484 C11H7FO+ 2 174.0475 4.8
175.0304 C9H4FN2O+ 3 175.0302 1.32
176.0378 C9H5FN2O+ 2 176.038 -1.11
177.0456 C9H6FN2O+ 2 177.0459 -1.35
178.0298 C9H5FNO2+ 3 178.0299 -0.28
179.0007 C8H4ClN2O+ 4 179.0007 0.04
182.0357 C7H7ClN4+ 6 182.0354 1.72
183.0118 C8H5ClFN2+ 2 183.012 -1.11
183.9959 C8H4ClFNO+ 2 183.996 -0.4
187.0303 C10H4FN2O+ 3 187.0302 0.19
188.0381 C10H5FN2O+ 3 188.038 0.04
188.0577 C7H11ClN3O+ 3 188.0585 -4.32
189.0412 C5H6FN4O3+ 3 189.0418 -3.37
190.0411 C9H5FN3O+ 5 190.0411 -0.16
190.0499 C10H8NO3+ 3 190.0499 0.35
195.0122 C9H5ClFN2+ 2 195.012 1.28
195.9968 C9H4ClFNO+ 1 195.996 3.96
198.0305 C7H7ClN4O+ 5 198.0303 0.87
202.0414 C15H6O+ 4 202.0413 0.19
203.0251 C10H4FN2O2+ 4 203.0251 0.01
205.0408 C10H6FN2O2+ 4 205.0408 -0.03
205.0607 C10H9N2O3+ 2 205.0608 -0.39
214.0066 C9H6ClFNO2+ 2 214.0066 0.3
214.0408 C11H5FN3O+ 6 214.0411 -1.32
214.0605 C7H15ClO5+ 3 214.0603 1.24
216.058 C13H9FO2+ 5 216.0581 -0.3
223.007 C10H5ClFN2O+ 2 223.0069 0.4
223.9907 C10H4ClFNO2+ 3 223.9909 -0.72
228.0446 C16H6NO+ 4 228.0444 0.96
230.036 C11H5FN3O2+ 7 230.036 -0.26
231.0198 C11H4FN2O3+ 5 231.02 -1.22
232.0512 C11H9ClN4+ 6 232.051 0.54
240.0443 C17H6NO+ 4 240.0444 -0.4
241.0173 C10H7ClFN2O2+ 3 241.0175 -0.6
246.031 C11H5FN3O3+ 6 246.0309 0.16
262.0535 C16H7FN2O+ 4 262.0537 -0.64
266.0128 C16H7ClO2+ 5 266.0129 -0.25
267.0324 C12H9ClFN2O2+ 5 267.0331 -2.65
277.0672 C15H13ClFNO+ 2 277.0664 2.75
280.0639 C16H9FN2O2+ 5 280.0643 -1.12
306.0671 C17H9FN3O2+ 6 306.0673 -0.63
313.0398 C16H9ClFN3O+ 4 313.0413 -4.84
315.0329 C16H9ClFN2O2+ 3 315.0331 -0.62
331.0622 C18H8FN4O2+ 5 331.0626 -1.19
340.028 C20H7ClN3O+ 4 340.0272 2.38
342.0437 C20H7FN2O3+ 4 342.0435 0.54
367.0389 C21H6FN3O3+ 4 367.0388 0.23
383.0339 C21H6FN3O4+ 4 383.0337 0.47
427.0595 C20H13ClFN4O4+ 1 427.0604 -2.08
PK$NUM_PEAK: 86
PK$PEAK: m/z int. rel.int.
65.0383 5858 17
77.0385 6300.1 18
79.0538 2869.2 8
86.024 2294.3 6
90.0338 28718.6 86
93.0335 9058.2 27
104.0494 21981.6 65
105.0448 2310.2 6
111.0435 2792.5 8
118.0524 4797 14
119.0365 8876.6 26
120.0443 65396.1 196
129.0097 5209 15
129.0448 4097.4 12
130.0289 11005.9 33
130.0399 10245.9 30
130.0521 2563.9 7
132.0443 20575.1 61
133.0518 3111.2 9
134.06 13680.3 41
138.0105 121575.5 364
138.9947 5223.7 15
139.0056 18516.4 55
144.0318 7997.8 23
145.0396 93401.9 280
146.0236 21233.9 63
150.035 24044.3 72
159.0355 2004.3 6
160.0264 3852.3 11
160.0504 7440.9 22
161.0345 20268.4 60
162.0349 9880.6 29
163.0057 10934.9 32
164.0341 40798.9 122
166.0058 2573.4 7
168.001 12908 38
170.0347 21874.7 65
174.0484 2030.2 6
175.0304 11452.8 34
176.0378 18527.8 55
177.0456 2688.9 8
178.0298 38295.9 114
179.0007 39406.2 118
182.0357 2427.9 7
183.0118 7025 21
183.9959 12921.8 38
187.0303 2240.2 6
188.0381 332917 999
188.0577 20713.7 62
189.0412 10000 30
190.0411 7446.9 22
190.0499 14406.3 43
195.0122 2115.7 6
195.9968 2712.2 8
198.0305 2623.5 7
202.0414 7529.3 22
203.0251 7673.2 23
205.0408 31370.1 94
205.0607 32325 96
214.0066 20155.1 60
214.0408 5160.9 15
214.0605 12221.8 36
216.058 1991.4 5
223.007 10692.3 32
223.9907 7949.2 23
228.0446 6007.3 18
230.036 42352.7 127
231.0198 20448.3 61
232.0512 5311.9 15
240.0443 10144.2 30
241.0173 7443 22
246.031 45928.6 137
262.0535 2976.3 8
266.0128 25368.2 76
267.0324 9457.9 28
277.0672 2523.9 7
280.0639 5353.3 16
306.0671 85937.6 257
313.0398 4637.5 13
315.0329 39984.9 119
331.0622 5631.8 16
340.028 26667.7 80
342.0437 18993.8 56
367.0389 50430.7 151
383.0339 27058.2 81
427.0595 62996.9 189
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