ACCESSION: MSBNK-Eawag-EQ305802
RECORD_TITLE: Fluoxastrobin; LC-ESI-QFT; MS2; CE: 30; R=35000; [M+H]+
DATE: 2015.08.25
AUTHORS: Beck B, Stravs M, Schymanski E, Singer H, Department of Environmental Chemistry, Eawag
LICENSE: CC BY
COPYRIGHT: Copyright (C) 2015 Eawag, Duebendorf, Switzerland
COMMENT: CONFIDENCE standard compound
COMMENT: EAWAG_UCHEM_ID 3058
CH$NAME: Fluoxastrobin
CH$NAME: (E)-[[2-[6-(2-chlorophenoxy)-5-fluoro-pyrimidin-4-yl]oxyphenyl]-(5,6-dihydro-1,4,2-dioxazin-3-yl)methylene]-methoxy-amine
CH$COMPOUND_CLASS: N/A; Environmental Standard
CH$FORMULA: C21H16ClFN4O5
CH$EXACT_MASS: 458.07933
CH$SMILES: Clc4ccccc4Oc3ncnc(Oc2ccccc2C(=N\OC)/C=1OCCON=1)c3F
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$LINK: PUBCHEM
CID:11048796
CH$LINK: INCHIKEY
UFEODZBUAFNAEU-NLRVBDNBSA-N
CH$LINK: CHEMSPIDER
9223963
CH$LINK: COMPTOX
DTXSID2034625
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$MASS_SPECTROMETRY: COLLISION_ENERGY 30 (nominal)
AC$MASS_SPECTROMETRY: RESOLUTION 35000
AC$CHROMATOGRAPHY: COLUMN_NAME XBridge C18 3.5um, 2.1x50mm, Waters
AC$CHROMATOGRAPHY: FLOW_GRADIENT 90/10 at 0 min, 50/50 at 4 min, 5/95 at 17 min, 5/95 at 25 min, 90/10 at 25.1 min, 90/10 at 30 min
AC$CHROMATOGRAPHY: FLOW_RATE 200 ul/min
AC$CHROMATOGRAPHY: RETENTION_TIME 11.5 min
AC$CHROMATOGRAPHY: SOLVENT A water with 0.1% formic acid
AC$CHROMATOGRAPHY: SOLVENT B methanol with 0.1% formic acid
MS$FOCUSED_ION: BASE_PEAK 459.0867
MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: DEPROFILE Spline
MS$DATA_PROCESSING: RECALIBRATE loess on assigned fragments and MS1
MS$DATA_PROCESSING: REANALYZE Peaks with additional N2/O included
MS$DATA_PROCESSING: WHOLE RMassBank 1.9.6
PK$SPLASH: splash10-004i-0845900000-1497eb2fdd6edb73b0d4
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0387 C5H5+ 1 65.0386 2.21
69.9924 C2NO2+ 1 69.9924 0.5
73.0285 C3H5O2+ 1 73.0284 1.56
78.0339 C5H4N+ 2 78.0338 1.34
79.0545 C6H7+ 1 79.0542 3.08
81.0335 C5H5O+ 2 81.0335 0.11
86.0238 C3H4NO2+ 2 86.0237 1.46
90.0338 C6H4N+ 2 90.0338 -0.39
91.0541 C7H7+ 2 91.0542 -1.06
93.0336 C6H5O+ 3 93.0335 1.38
95.0491 C6H7O+ 2 95.0491 -0.33
104.0494 C7H6N+ 2 104.0495 -0.53
106.0288 C6H4NO+ 3 106.0287 0.28
108.0444 C6H6NO+ 3 108.0444 0.18
111.044 C6H7O2+ 3 111.0441 -0.5
119.0366 C7H5NO+ 3 119.0366 0.12
120.0443 C7H6NO+ 3 120.0444 -0.59
126.9946 C6H4ClO+ 2 126.9945 0.32
129.0102 C6H6ClO+ 2 129.0102 0.4
129.0445 C8H5N2+ 1 129.0447 -2.13
130.0293 C5H7ClN2+ 3 130.0292 0.71
130.0401 C7H4N3+ 1 130.04 1.05
131.0604 C8H7N2+ 1 131.0604 0.27
132.0293 C4H6NO4+ 2 132.0291 1.33
132.0444 C8H6NO+ 3 132.0444 0.15
134.0238 C7H4NO2+ 3 134.0237 1.08
136.0392 C2H5FN4O2+ 3 136.0391 0.4
138.0105 C7H5ClN+ 4 138.0105 -0.31
139.0059 C6H4ClN2+ 3 139.0058 1.14
144.0318 C8H4N2O+ 2 144.0318 -0.24
144.0556 C8H6N3+ 1 144.0556 0.11
145.0396 C8H5N2O+ 2 145.0396 -0.06
147.0555 C8H7N2O+ 2 147.0553 1.64
150.0348 C8H5FNO+ 2 150.035 -1.19
154.0401 C9H4N3+ 1 154.04 0.56
154.9898 C7H4ClO2+ 2 154.9894 2.11
160.0508 C8H6N3O+ 2 160.0505 1.76
161.0346 C8H5N2O2+ 2 161.0346 0.47
162.0351 C9H5FNO+ 2 162.035 0.5
162.0418 C8H6N2O2+ 1 162.0424 -3.63
163.0059 C8H4ClN2+ 3 163.0058 0.91
163.0504 C8H7N2O2+ 2 163.0502 1.26
166.0055 C8H5ClNO+ 5 166.0054 0.37
168.001 C8H4ClFN+ 2 168.0011 -0.43
170.0347 C9H4N3O+ 3 170.0349 -0.87
175.0304 C9H4FN2O+ 3 175.0302 0.93
176.038 C9H5FN2O+ 3 176.038 -0.35
178.0298 C9H5FNO2+ 3 178.0299 -0.52
179.0006 C8H4ClN2O+ 4 179.0007 -0.65
183.012 C8H5ClFN2+ 2 183.012 0.27
183.996 C8H4ClFNO+ 2 183.996 0.13
188.0382 C10H5FN2O+ 3 188.038 0.57
190.0496 C5H7FN4O3+ 3 190.0497 -0.37
191.0251 C9H4FN2O2+ 4 191.0251 -0.17
195.0124 C9H5ClFN2+ 2 195.012 2.05
195.996 C9H4ClFNO+ 2 195.996 -0.03
202.0065 C8H6ClFNO2+ 2 202.0066 -0.4
202.041 C10H5FN3O+ 5 202.0411 -0.53
203.025 C10H4FN2O2+ 5 203.0251 -0.75
204.0332 C7H8ClFN3O+ 4 204.0334 -1.05
204.0555 C13H6N3+ 3 204.0556 -0.75
204.0767 C10H10N3O2+ 2 204.0768 -0.06
205.0408 C10H6FN2O2+ 4 205.0408 -0.01
205.0607 C10H9N2O3+ 2 205.0608 -0.38
211.0069 C9H5ClFN2O+ 2 211.0069 0.26
214.0064 C9H6ClFNO2+ 3 214.0066 -0.84
214.0411 C11H5FN3O+ 5 214.0411 -0.31
214.061 C11H8N3O2+ 4 214.0611 -0.39
216.0566 C11H7FN3O+ 6 216.0568 -0.91
218.0361 C10H5FN3O2+ 6 218.036 0.22
221.0357 C10H6FN2O3+ 5 221.0357 -0.21
223.0257 C8H4FN4O3+ 3 223.0262 -2.22
223.9911 C10H4ClFNO2+ 2 223.9909 0.67
228.045 C13H9ClN2+ 5 228.0449 0.32
228.0555 C15H6N3+ 4 228.0556 -0.59
229.028 C11H4FN3O2+ 7 229.0282 -0.99
230.0361 C11H5FN3O2+ 6 230.036 0.34
231.0199 C11H4FN2O3+ 5 231.02 -0.46
232.0522 C8H10ClFN4O+ 6 232.0522 -0.04
232.0622 C6H14ClFN2O4+ 3 232.0621 0.63
240.0442 C12H5FN4O+ 5 240.0442 0.08
241.0514 C12H6FN4O+ 5 241.052 -2.43
244.0522 C9H10ClFN4O+ 5 244.0522 0.33
246.0309 C11H5FN3O3+ 6 246.0309 -0.1
250.0181 C16H7ClO+ 4 250.018 0.3
255.0313 C12H4FN4O2+ 5 255.0313 0.24
257.0469 C12H6FN4O2+ 5 257.0469 0
262.0538 C16H7FN2O+ 4 262.0537 0.52
266.0126 C14H5ClN3O+ 4 266.0116 3.93
267.033 C12H9ClFN2O2+ 3 267.0331 -0.26
278.0722 C16H9FN3O+ 6 278.0724 -0.89
304.0519 C17H7FN3O2+ 7 304.0517 0.79
304.0761 C17H9FN4O+ 5 304.0755 2.1
306.0671 C17H9FN3O2+ 6 306.0673 -0.62
308.023 C16H5FN2O4+ 5 308.0228 0.6
313.0413 C16H9ClFN3O+ 5 313.0413 0
315.033 C16H9ClFN2O2+ 3 315.0331 -0.44
320.0223 C17H7ClN3O2+ 5 320.0221 0.59
331.0628 C18H8FN4O2+ 6 331.0626 0.66
340.0285 C17H8ClFN3O2+ 4 340.0284 0.39
342.0441 C17H10ClFN3O2+ 4 342.044 0.35
355.0391 C17H9ClFN4O2+ 4 355.0393 -0.42
367.0393 C18H9ClFN4O2+ 4 367.0393 0.09
383.0342 C18H9ClFN4O3+ 4 383.0342 -0.03
397.0497 C19H11ClFN4O3+ 2 397.0498 -0.33
427.0603 C20H13ClFN4O4+ 1 427.0604 -0.3
459.0873 C21H17ClFN4O5+ 1 459.0866 1.56
PK$NUM_PEAK: 117
PK$PEAK: m/z int. rel.int.
65.0387 531778.6 6
69.9924 98820.3 1
73.0285 398785.5 4
78.0339 133080.6 1
79.0545 141792.4 1
81.0335 140293.5 1
86.0238 122824.8 1
90.0338 1486381.6 16
91.0541 935296.6 10
93.0336 534698.2 6
95.0491 762872.9 8
104.0494 1140379.9 12
106.0288 1167045.5 13
108.0444 163173.8 1
111.044 1211204.1 13
119.0366 912247 10
120.0443 7064104.6 79
126.9946 182649.9 2
129.0102 584078.5 6
129.0445 170391.2 1
130.0293 677200 7
130.0401 433497.6 4
131.0604 113240.2 1
132.0293 163673.3 1
132.0444 2231007.9 25
134.0238 511725.1 5
134.06 1702726.064 19
136.0392 851482.8 9
138.0105 7671913 86
139.0059 427004.2 4
144.0318 713423.8 8
144.0556 111389.1 1
145.0396 7237685.1 81
147.0555 111181.9 1
150.0348 979960.1 11
154.0401 124629.2 1
154.9898 105110.5 1
160.0508 456568.1 5
161.0346 1039746.4 11
162.0351 542076.9 6
162.0418 191274.4 2
163.0059 515193.8 5
163.0504 553113.4 6
164.0341 4576461.293 51
166.0055 383592.5 4
168.001 294338.6 3
170.0347 1183997.2 13
175.0304 949880.9 10
176.038 2453757.4 27
178.0298 1883886.9 21
179.0006 3942949.6 44
183.012 844651.9 9
183.996 1442581.9 16
188.0382 20148558.6 227
188.0571 1572852.206 17
190.0496 1559908.4 17
191.0251 617497.7 6
195.0124 181152.1 2
195.996 119904.9 1
202.0065 190481.1 2
202.041 223195.3 2
203.025 207431.6 2
204.0332 117835.3 1
204.0555 134389.2 1
204.0767 1203223.3 13
205.0408 2337737.7 26
205.0607 2061326 23
211.0069 830087.4 9
211.9911 1372636.126 15
214.0064 1350461.3 15
214.0411 241803.1 2
214.061 1070093.6 12
216.0566 134152.7 1
218.0361 1081480.7 12
221.0357 394098.3 4
223.0064 1231884.719 13
223.0257 137559.2 1
223.9911 322474.5 3
228.045 716863 8
228.0555 115939.3 1
229.028 284199.7 3
230.0361 3853938.6 43
231.0199 3556219.5 40
232.0522 864099.9 9
232.0622 145183.6 1
240.0442 1004863.1 11
241.0514 790965.5 8
242.0594 1164375.693 13
244.0522 402294.2 4
246.0309 7337515.2 82
250.0181 212162.1 2
255.0313 1130199 12
257.0469 1589118.4 17
262.0538 157431.3 1
266.0126 2596184.3 29
267.033 1100960.9 12
274.0622 2026257.88 22
278.0722 158135 1
300.0654 1032303.965 11
304.0519 415495.6 4
304.0761 226040.2 2
306.0671 6716625 75
308.023 1062340.4 12
313.0413 285754.7 3
315.033 5588239.9 63
320.0223 487726.9 5
331.0628 454438.3 5
340.0285 4548726.7 51
342.0441 4037239.5 45
355.0391 1127336 12
367.0393 11168372.9 126
369.0543 891813.905 10
383.0342 11608130.7 131
385.05 3833398.788 43
397.0497 978496 11
427.0603 88422382.5 999
459.0873 167756.4 1
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