ACCESSION: MSBNK-Eawag-EQ305803
RECORD_TITLE: Fluoxastrobin; LC-ESI-QFT; MS2; CE: 45; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 45 (nominal)
AC$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: splash10-000i-0921000000-d5cfed6daf0ae2d52caa
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0386 C5H5+ 2 65.0386 -0.41
69.9923 C2NO2+ 1 69.9924 -0.5
73.0195 C2H2FN2+ 1 73.0197 -1.54
73.0284 C3H5O2+ 1 73.0284 -0.22
75.0229 C6H3+ 2 75.0229 -0.22
79.0416 C5H5N+ 2 79.0417 -0.89
79.0542 C6H7+ 2 79.0542 0.3
80.0495 C5H6N+ 2 80.0495 0.55
81.0335 C5H5O+ 2 81.0335 0.23
86.0237 C3H4NO2+ 1 86.0237 0.18
86.9877 C3FO2+ 1 86.9877 -0.39
86.9996 C4H4Cl+ 1 86.9996 -0.28
90.0338 C6H4N+ 2 90.0338 -0.62
91.0414 CH4FN4+ 2 91.0415 -0.12
91.0542 C7H7+ 2 91.0542 0.04
92.0494 C6H6N+ 2 92.0495 -0.28
93.0334 C6H5O+ 2 93.0335 -0.87
95.0491 C6H7O+ 2 95.0491 -0.54
96.0445 C5H6NO+ 3 96.0444 0.73
98.9996 C5H4Cl+ 2 98.9996 -0.35
104.0141 C3H3FNO2+ 1 104.0142 -0.89
104.0494 C7H6N+ 2 104.0495 -0.63
105.0335 C7H5O+ 3 105.0335 -0.2
105.0447 C6H5N2+ 1 105.0447 0.24
106.0287 C6H4NO+ 3 106.0287 -0.28
106.0524 C6H6N2+ 1 106.0525 -1.13
107.0293 C7H4F+ 1 107.0292 1.54
108.0443 C6H6NO+ 2 108.0444 -0.65
110.9993 CH3ClFN3+ 3 110.9994 -0.58
111.044 C6H7O2+ 3 111.0441 -0.05
116.0366 C7H4N2+ 1 116.0369 -2.24
116.0493 C3H5FN4+ 2 116.0493 0.38
117.0447 C7H5N2+ 1 117.0447 -0.3
117.0571 C3H6FN4+ 2 117.0571 -0.35
118.0287 C7H4NO+ 3 118.0287 -0.26
118.0525 C7H6N2+ 1 118.0525 -0.17
119.0366 C7H5NO+ 3 119.0366 -0.13
120.0443 C7H6NO+ 3 120.0444 -0.5
121.0396 C6H5N2O+ 2 121.0396 -0.32
122.04 C7H5FN+ 1 122.0401 -0.03
123.0353 C6H4FN2+ 1 123.0353 -0.43
125.0149 C2H5ClFN3+ 3 125.0151 -1.56
126.9944 C6H4ClO+ 3 126.9945 -0.62
128.0023 C6H5ClO+ 3 128.0023 -0.66
129.0098 CH5ClFN3O+ 3 129.01 -1
129.0445 C8H5N2+ 1 129.0447 -1.43
130.029 C5H7ClN2+ 3 130.0292 -1.59
130.0399 C7H4N3+ 1 130.04 -0.49
131.0606 C8H7N2+ 1 131.0604 1.72
132.0292 C4H6NO4+ 2 132.0291 0.65
132.0443 C8H6NO+ 3 132.0444 -0.68
132.0556 C7H6N3+ 1 132.0556 -0.18
133.032 C8H4FN+ 1 133.0322 -1.79
133.0396 C7H5N2O+ 2 133.0396 -0.6
134.0236 C7H4NO2+ 3 134.0237 -0.33
134.04 C8H5FN+ 1 134.0401 -0.1
134.0474 C7H6N2O+ 2 134.0475 -0.18
134.0599 C3H7FN4O+ 3 134.0598 0.59
135.0238 C8H4FO+ 1 135.0241 -1.7
136.0392 C2H5FN4O2+ 3 136.0391 0.62
138.0105 C7H5ClN+ 5 138.0105 -0.24
138.9946 C7H4ClO+ 2 138.9945 0.44
139.0058 C6H4ClN2+ 4 139.0058 -0.02
140.99 C7H3ClF+ 1 140.9902 -1.08
142.0401 C8H4N3+ 1 142.04 0.61
143.006 C7H5ClF+ 1 143.0058 1.38
144.0318 C8H4N2O+ 2 144.0318 0.04
144.0555 C8H6N3+ 1 144.0556 -0.65
145.0396 C8H5N2O+ 2 145.0396 -0.13
146.0234 C3H3FN4O2+ 3 146.0235 -0.24
147.0353 C8H4FN2+ 1 147.0353 0.12
147.0551 C8H7N2O+ 2 147.0553 -1.08
147.9947 C3H2ClFN4+ 3 147.9947 0.25
149.0511 C8H6FN2+ 1 149.051 0.99
150.0349 C8H5FNO+ 2 150.035 -0.32
154.0399 C9H4N3+ 2 154.04 -0.67
154.9894 C7H4ClO2+ 3 154.9894 -0.15
155.0237 C9H3N2O+ 2 155.024 -1.8
156.0008 C10HFO+ 2 156.0006 1.19
157.0397 C9H5N2O+ 2 157.0396 0.2
159.0353 C9H4FN2+ 1 159.0353 0.11
160.0267 C8H4N2O2+ 2 160.0267 0.01
160.0431 C9H5FN2+ 1 160.0431 -0.36
160.0506 C8H6N3O+ 2 160.0505 0.7
161.0272 C9H4FNO+ 2 161.0271 0.1
161.0344 C8H5N2O2+ 2 161.0346 -1.08
162.0348 C9H5FNO+ 2 162.035 -1.16
162.0423 C8H6N2O2+ 2 162.0424 -0.73
163.0056 C8H4ClN2+ 4 163.0058 -0.69
163.0433 C6H9ClFN2+ 2 163.0433 0.18
163.0499 C8H7N2O2+ 2 163.0502 -1.56
164.0341 C3H5FN4O3+ 3 164.034 0.31
165.0456 C8H6FN2O+ 2 165.0459 -1.32
166.0053 C8H5ClNO+ 5 166.0054 -0.41
168.0009 C8H4ClFN+ 2 168.0011 -0.84
168.0454 C8H7FNO2+ 3 168.0455 -0.85
170.0349 C9H4N3O+ 2 170.0349 0.01
172.0503 C9H6N3O+ 2 172.0505 -1.27
174.0458 C9H5FN3+ 2 174.0462 -2.48
175.0301 C9H4FN2O+ 3 175.0302 -0.61
176.038 C9H5FN2O+ 3 176.038 -0.18
177.0457 C9H6FN2O+ 2 177.0459 -1.17
178.0298 C9H5FNO2+ 3 178.0299 -0.58
179.0006 C8H4ClN2O+ 4 179.0007 -0.43
182.0347 C10H4N3O+ 4 182.0349 -0.81
183.0118 C8H5ClFN2+ 2 183.012 -0.77
183.9961 C8H4ClFNO+ 2 183.996 0.73
186.0464 C15H6+ 2 186.0464 0.26
187.0299 C10H4FN2O+ 3 187.0302 -1.59
188.038 C10H5FN2O+ 3 188.038 -0.23
189.0457 C10H6FN2O+ 3 189.0459 -0.78
190.031 C7H8ClFN2O+ 1 190.0304 3.21
190.041 C9H5FN3O+ 4 190.0411 -0.82
191.0248 C9H4FN2O2+ 4 191.0251 -1.48
195.0118 C9H5ClFN2+ 2 195.012 -1.18
195.9965 C9H4ClFNO+ 2 195.996 2.47
198.0297 C10H4N3O2+ 4 198.0298 -0.72
202.0064 C8H6ClFNO2+ 3 202.0066 -0.99
202.0409 C10H5FN3O+ 6 202.0411 -0.92
203.0251 C10H4FN2O2+ 4 203.0251 -0.16
204.0329 C10H5FN2O2+ 4 204.033 -0.03
204.0767 C10H10N3O2+ 2 204.0768 -0.5
205.0407 C10H6FN2O2+ 4 205.0408 -0.3
205.0608 C10H9N2O3+ 2 205.0608 0.2
212.0464 C8H7FN3O3+ 6 212.0466 -0.73
214.0065 C9H6ClFNO2+ 3 214.0066 -0.38
214.0408 C11H5FN3O+ 6 214.0411 -1.34
215.0253 C11H4FN2O2+ 4 215.0251 0.73
215.049 C11H6FN3O+ 5 215.0489 0.18
216.0566 C11H7FN3O+ 6 216.0568 -0.59
218.0359 C10H5FN3O2+ 7 218.036 -0.69
220.028 C10H5FN2O3+ 4 220.0279 0.45
221.0356 C10H6FN2O3+ 5 221.0357 -0.53
223.0068 C10H5ClFN2O+ 3 223.0069 -0.34
223.0262 C8H4FN4O3+ 3 223.0262 -0.02
223.0664 C14H8FN2+ 1 223.0666 -0.78
223.9908 C10H4ClFNO2+ 3 223.9909 -0.27
225.0583 C14H8FNO+ 3 225.0584 -0.68
228.044 C11H5FN4O+ 5 228.0442 -0.75
228.0549 C15H6N3+ 5 228.0556 -3.26
229.0282 C11H4FN3O2+ 6 229.0282 0.1
229.052 C11H6FN4O+ 5 229.052 -0.02
230.0361 C11H5FN3O2+ 6 230.036 0.21
231.0198 C11H4FN2O3+ 5 231.02 -1.2
232.0623 C6H14ClFN2O4+ 3 232.0621 1.02
239.0018 C10H5ClFN2O2+ 3 239.0018 -0.04
239.0363 C12H4FN4O+ 5 239.0364 -0.44
239.9854 C13HFO4+ 5 239.9853 0.09
241.017 C13H4FNO3+ 3 241.017 0.28
241.0514 C12H6FN4O+ 5 241.052 -2.64
246.031 C11H5FN3O3+ 6 246.0309 0.14
250.018 C16H7ClO+ 4 250.018 -0.14
251.0607 C15H8FN2O+ 2 251.0615 -3.3
255.0312 C12H4FN4O2+ 5 255.0313 -0.31
262.0535 C16H7FN2O+ 4 262.0537 -0.66
263.0603 C19H7N2+ 3 263.0604 -0.25
264.0318 C18H4N2O+ 4 264.0318 -0.09
266.0127 C14H5ClN3O+ 4 266.0116 4.19
274.0616 C13H11ClN4O+ 6 274.0616 0.22
277.0643 C16H8FN3O+ 6 277.0646 -1.23
278.0721 C16H9FN3O+ 6 278.0724 -1.03
279.0563 C16H8FN2O2+ 5 279.0564 -0.55
301.0722 C17H9N4O2+ 5 301.072 0.72
304.0516 C17H7FN3O2+ 7 304.0517 -0.33
304.0752 C17H9FN4O+ 5 304.0755 -1.12
306.0672 C17H9FN3O2+ 7 306.0673 -0.4
308.0229 C16H5FN2O4+ 5 308.0228 0.37
312.0336 C21H9ClO+ 5 312.0336 -0.14
313.0411 C16H9ClFN3O+ 5 313.0413 -0.48
313.0716 C18H9N4O2+ 4 313.072 -1.25
315.033 C16H9ClFN2O2+ 3 315.0331 -0.29
318.0672 C18H9FN3O2+ 7 318.0673 -0.44
331.0624 C18H8FN4O2+ 5 331.0626 -0.6
340.0284 C17H8ClFN3O2+ 4 340.0284 0.03
342.0444 C17H10ClFN3O2+ 4 342.044 1.09
355.0393 C17H9ClFN4O2+ 4 355.0393 0.2
367.0393 C18H9ClFN4O2+ 4 367.0393 0.11
397.0497 C19H11ClFN4O3+ 2 397.0498 -0.38
427.0601 C20H13ClFN4O4+ 1 427.0604 -0.63
PK$NUM_PEAK: 193
PK$PEAK: m/z int. rel.int.
65.0386 2051774.1 37
69.9923 621098 11
73.0195 127352.6 2
73.0284 173227.7 3
75.0229 615030.5 11
78.0337 828141.6847 14
79.0416 394869.3 7
79.0542 517536.2 9
80.0495 414798 7
81.0335 626344.4 11
86.0237 476975.5 8
86.9877 475943.7 8
86.9996 412077.9 7
90.0338 4770312.5 86
91.0414 234948.4 4
91.0542 699648.2 12
92.0494 545952.2 9
93.0334 1326464.8 23
95.0491 2424398.6 43
96.0445 504715.1 9
98.9996 576279.7 10
104.0141 162094.2 2
104.0494 1826760.3 32
105.0335 244469.2 4
105.0447 895126.4 16
106.0287 1768027.7 31
106.0524 235033 4
107.0293 230115.1 4
108.0443 294911.5 5
110.9993 481694.8 8
111.044 2020882.7 36
116.0366 138902.6 2
116.0493 152538.3 2
117.0447 191606.9 3
117.0571 204141.6 3
118.0287 287960.5 5
118.0525 233064.7 4
119.0366 1270655.4 22
120.0443 6131553.8 110
121.0396 190813 3
122.04 1026996.7 18
123.0353 101614 1
125.0149 163795 2
126.9944 136231.5 2
128.0023 570470.9 10
129.0098 3576440.5 64
129.0445 1642411.7 29
130.029 3291307.9 59
130.0399 3219468.9 58
130.0525 562882.7548 10
131.0606 432682.1 7
132.0292 148700.7 2
132.0443 1671563.3 30
132.0556 459392.7 8
133.032 123805.2 2
133.0396 394805.2 7
134.0236 199280.3 3
134.04 567692.5 10
134.0474 138627.2 2
134.0599 656014.7 11
135.0238 122042.2 2
136.0392 502077.5 9
138.0105 21159342.2 381
138.9946 1398733.9 25
139.0058 3888844 70
140.99 426954.1 7
142.0401 232511.8 4
143.006 203631.4 3
144.0318 960449.5 17
144.0555 713035.5 12
145.0396 9101277 164
146.0234 582550.2 10
147.0353 465584 8
147.0551 216653.1 3
147.9947 137392.1 2
149.0511 108795.1 1
150.0349 9582132.6 172
151.0054 728742.9086 13
154.0399 445373.3 8
154.9894 214243 3
155.0237 109389.8 1
156.0008 149595.3 2
157.0397 740559.3 13
159.0353 572807.7 10
160.0267 1128625.8 20
160.0431 705254.6 12
160.0506 567899.3 10
161.0272 446368.5 8
161.0344 2574882.8 46
162.0348 1082163.9 19
162.0423 1485940.2 26
163.0056 1641924.1 29
163.0433 202387.8 3
163.0499 1994061.8 35
164.0341 7334182.5 132
165.0456 156116.3 2
166.0053 619269.4 11
168.0009 3339637.7 60
168.0454 511335.5 9
170.0349 1954822.4 35
172.0503 231607.2 4
174.0458 471204.1 8
175.0301 3239813.6 58
176.038 1343069.8 24
177.0457 177474.2 3
178.0298 6718546.3 121
179.0006 4208900 75
182.0347 551042.1 9
183.0118 449879.8 8
183.9961 1483018.2 26
186.0464 397692.4 7
187.0299 150758 2
188.038 55391160.4 999
189.0457 927877.7 16
190.031 133550.8 2
190.041 839969.1 15
190.0501 869134.8379 15
191.0248 1349087.7 24
195.0118 247526.1 4
195.9965 106453.1 1
198.0297 463150.1 8
202.0064 153854.9 2
202.0409 989947.3 17
203.0251 599026 10
204.0329 232688.5 4
204.0767 217830.4 3
205.0407 3142720.2 56
205.0608 2061325.1 37
212.0464 145613 2
214.0065 2651418 47
214.0408 671093.5 12
214.0616 635761.7467 11
215.0253 185627.3 3
215.049 467219.1 8
216.0566 587909.2 10
218.0359 1141645.8 20
220.028 619802.7 11
221.0356 427189.3 7
223.0068 979535.4 17
223.0262 225800.3 4
223.0664 121489.3 2
223.9908 1048980.2 18
225.0583 580676.5 10
228.044 1004424.5 18
228.0549 167846.6 3
229.0282 1030641 18
229.052 448868 8
230.0361 5556368.8 100
231.0198 904033.7 16
232.0516 769424.0198 13
232.0623 180501.8 3
239.0018 217181.8 3
239.0363 155049.2 2
239.9854 185770.3 3
240.0447 850062.3264 15
241.017 241489.8 4
241.0514 976467.9 17
242.0593 723792.3841 13
244.0518 968969.2558 17
246.031 2246438.3 40
250.018 797863.6 14
251.0607 221946 4
252.0691 692505.4393 12
255.0312 652808.6 11
257.0471 703931.1702 12
262.0535 487947.2 8
263.0603 118782.4 2
264.0318 602864.7 10
266.0127 2095327.5 37
274.0616 1090406.7 19
277.0643 1025379.6 18
278.0721 1064344.8 19
279.0563 879375.4 15
280.0634 1241700.814 22
301.0722 147106.2 2
304.0516 767018.1 13
304.0752 413858.3 7
306.0672 20710695 373
308.0229 136678.6 2
312.0336 132459 2
313.0411 604357.2 10
313.0716 405046 7
315.033 2881779.2 51
318.0672 2112512.8 38
331.0624 2307728.4 41
340.0284 3438706.6 62
342.0444 1114285.3 20
355.0393 221104.1 3
358.0386 649159.1503 11
367.0393 2997751.8 54
383.0338 1610244.499 29
397.0497 285979.4 5
427.0601 838277.9 15
//
