ACCESSION: MSBNK-UFZ-WANA238513D9F1PH
RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 50%; 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 50 % (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-0911000000-756d5c61b3e32992149c
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0384 FH4N3+ 2 65.0384 -0.32
77.0386 C6H5+ 2 77.0386 0.02
78.0338 C5H4N+ 2 78.0338 -0.9
79.0542 CH6FN3+ 2 79.054 1.82
86.0236 C3H4NO2+ 1 86.0237 -0.67
90.0339 C6H4N+ 2 90.0338 0.67
93.0335 C6H5O+ 2 93.0335 0.19
104.0495 C7H6N+ 2 104.0495 0.69
105.0446 C6H5N2+ 1 105.0447 -0.81
106.0289 C6H4NO+ 3 106.0287 1.48
110.9998 C6H4Cl+ 2 110.9996 2.17
111.0441 CH6FN3O2+ 3 111.0439 1.95
118.0525 C7H6N2+ 1 118.0525 -0.42
119.0367 C7H5NO+ 3 119.0366 1.18
120.0444 C7H6NO+ 3 120.0444 0.47
122.0401 C7H5FN+ 1 122.0401 0.37
129.0097 C4H2FN2O2+ 3 129.0095 1.44
129.0448 C8H5N2+ 1 129.0447 0.3
130.0289 C8H4NO+ 3 130.0287 1.05
130.04 C7H4N3+ 2 130.04 0.32
130.0522 C8H6N2+ 1 130.0525 -2.87
132.0444 C8H6NO+ 3 132.0444 0
133.052 C3H6FN4O+ 3 133.052 0.24
134.0402 C8H5FN+ 1 134.0401 1
134.0601 C8H8NO+ 3 134.06 0.57
138.0106 C7H5ClN+ 4 138.0105 0.73
138.9945 C7H4ClO+ 3 138.9945 -0.12
139.0058 C6H4ClN2+ 3 139.0058 0.41
144.0319 C8H4N2O+ 2 144.0318 0.81
144.0559 CH14ClFO4+ 2 144.0559 -0.2
145.0397 C8H5N2O+ 2 145.0396 0.49
146.0237 C8H4NO2+ 3 146.0237 0.42
148.0431 C8H5FN2+ 1 148.0431 -0.47
150.035 C8H5FNO+ 2 150.035 0.48
151.0057 C7H4ClN2+ 4 151.0058 -0.48
154.0404 C2H12ClFO4+ 3 154.0403 0.55
159.0351 C9H4FN2+ 1 159.0353 -1.09
160.0268 C8H4N2O2+ 2 160.0267 0.5
160.0504 C8H6N3O+ 4 160.0505 -0.68
161.0347 C8H5N2O2+ 2 161.0346 1.06
162.0351 C9H5FNO+ 2 162.035 1.11
162.0425 C5H9ClN3O+ 2 162.0429 -2.43
163.0059 C8H4ClN2+ 3 163.0058 0.87
163.0505 C5H10ClN3O+ 2 163.0507 -1.11
164.0343 C8H6NO3+ 3 164.0342 0.51
166.006 C8H3FO3+ 4 166.0061 -0.59
168.0012 C8H4ClFN+ 2 168.0011 0.58
170.035 C9H4N3O+ 3 170.0349 0.77
175.0304 C9H4FN2O+ 3 175.0302 0.89
176.0384 C6H8ClFN3+ 3 176.0385 -0.84
177.0458 C9H6FN2O+ 3 177.0459 -0.14
178.03 C9H5FNO2+ 3 178.0299 0.75
179.0008 C8H4ClN2O+ 4 179.0007 0.97
182.0355 C7H7ClN4+ 5 182.0354 0.88
183.0126 C8H5ClFN2+ 1 183.012 3.31
183.996 C8H4ClFNO+ 2 183.996 0.26
187.03 C10H4FN2O+ 3 187.0302 -1.36
188.0382 C10H5FN2O+ 3 188.038 0.69
189.0418 C5H6FN4O3+ 3 189.0418 -0.22
189.0466 C10H6FN2O+ 3 189.0459 3.69
190.041 C9H5FN3O+ 5 190.0411 -0.64
190.05 C10H8NO3+ 3 190.0499 0.83
195.0124 C9H5ClFN2+ 2 195.012 1.9
195.996 C9H4ClFNO+ 2 195.996 -0.01
198.0306 C7H7ClN4O+ 5 198.0303 1.56
202.0414 C15H6O+ 4 202.0413 0.27
203.0253 C10H4FN2O2+ 4 203.0251 0.92
205.041 C10H6FN2O2+ 4 205.0408 0.93
205.0608 C10H9N2O3+ 2 205.0608 0.35
214.0067 C9H6ClFNO2+ 2 214.0066 0.87
214.0412 C11H5FN3O+ 5 214.0411 0.25
214.0602 C7H15ClO5+ 3 214.0603 -0.11
223.0069 C10H5ClFN2O+ 3 223.0069 -0.14
223.9913 C10H4ClFNO2+ 2 223.9909 1.6
225.0582 C14H8FNO+ 4 225.0584 -0.98
228.0444 C16H6NO+ 4 228.0444 -0.11
229.0285 C16H5O2+ 7 229.0284 0.25
230.0361 C11H5FN3O2+ 6 230.036 0.27
231.0197 C11H4FN2O3+ 5 231.02 -1.48
232.0513 C11H9ClN4+ 7 232.051 1.4
240.0444 C17H6NO+ 5 240.0444 -0.08
241.0181 C10H7ClFN2O2+ 2 241.0175 2.51
255.0329 C14H6FNO3+ 3 255.0326 0.91
266.0129 C16H7ClO2+ 5 266.0129 -0.14
267.034 C12H9ClFN2O2+ 2 267.0331 3.41
278.0723 C16H9FN3O+ 6 278.0724 -0.28
280.064 C16H9FN2O2+ 5 280.0643 -0.79
306.0674 C17H9FN3O2+ 7 306.0673 0.17
313.0423 C16H9ClFN3O+ 3 313.0413 3.45
315.0334 C16H9ClFN2O2+ 3 315.0331 0.93
318.0669 C18H11ClN4+ 7 318.0667 0.63
331.0628 C18H8FN4O2+ 6 331.0626 0.66
340.0287 C20H7ClN3O+ 4 340.0272 4.44
342.0446 C17H10ClFN3O2+ 3 342.044 1.71
367.0389 C21H6FN3O3+ 4 367.0388 0.48
383.0346 C18H9ClFN4O3+ 4 383.0342 1.19
PK$NUM_PEAK: 96
PK$PEAK: m/z int. rel.int.
65.0384 4592.8 18
77.0386 5717.2 23
78.0338 2019.5 8
79.0542 1066.7 4
86.0236 1258.6 5
90.0339 21134.9 86
93.0335 4685.3 19
104.0495 8977.2 36
105.0446 5642.6 23
106.0289 8383.4 34
110.9998 2191.4 9
111.0441 1437 5
118.0525 4902.2 20
119.0367 7459 30
120.0444 23796.9 97
122.0401 3535.7 14
129.0097 4276.4 17
129.0448 7366.5 30
130.0289 10126.7 41
130.04 14722 60
130.0522 1921.2 7
132.0444 5802.5 23
133.052 1404.9 5
134.0402 3022 12
134.0601 3477 14
138.0106 92142.3 378
138.9945 7054.7 29
139.0058 28884.7 118
144.0319 4867 20
144.0559 3207.2 13
145.0397 41631.6 171
146.0237 12599.8 51
148.0431 1941.3 7
150.035 38001.8 156
151.0057 2058.2 8
154.0404 2638.8 10
159.0351 2794 11
160.0268 6446.3 26
160.0504 2341.6 9
161.0347 14248.9 58
162.0351 6551.7 26
162.0425 3614.1 14
163.0059 8235.4 33
163.0505 4247.1 17
164.0343 20539.8 84
166.006 2413.5 9
168.0012 15352.7 63
170.035 10736.1 44
175.0304 10835.6 44
176.0384 5319.2 21
177.0458 2286.9 9
178.03 38167.2 156
179.0008 17842.6 73
182.0355 2004.3 8
183.0126 1796.7 7
183.996 4923.7 20
187.03 1844.7 7
188.0382 242926.8 999
189.0418 2152.2 8
189.0466 2875.1 11
190.041 4760.5 19
190.05 4142.6 17
195.0124 1550.9 6
195.996 1664.1 6
198.0306 1676 6
202.0414 3843.8 15
203.0253 3076.5 12
205.041 13510.1 55
205.0608 13263.9 54
214.0067 8696.1 35
214.0412 4025.8 16
214.0602 3251.6 13
223.0069 3359.3 13
223.9913 5051.6 20
225.0582 2530.7 10
228.0444 3336.1 13
229.0285 4292.8 17
230.0361 21995.7 90
231.0197 2894.1 11
232.0513 1853.7 7
240.0444 5971.3 24
241.0181 2019.4 8
255.0329 3290.5 13
266.0129 8415.7 34
267.034 2036.3 8
278.0723 4729.9 19
280.064 6280.8 25
306.0674 76300 313
313.0423 2152.6 8
315.0334 11241.1 46
318.0669 4028.3 16
331.0628 5614.2 23
340.0287 9639.5 39
342.0446 4781.2 19
367.0389 7661.1 31
383.0346 3246.1 13
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