ACCESSION: MSBNK-UFZ-WANA2385213166PH
RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 70%; R=15000; [M+H]+
DATE: 2023.08.13
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 70 % (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$FOCUSED_ION: BASE_PEAK 330.0811
MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5257151.5
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-0900000000-0918788301d538fed07f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
75.0228 CH2FN3+ 2 75.0227 1.17
77.0385 C6H5+ 2 77.0386 -0.51
78.0338 C5H4N+ 2 78.0338 -0.35
90.0338 C6H4N+ 2 90.0338 -0.45
92.0256 C6H4O+ 2 92.0257 -0.4
92.0495 C6H6N+ 2 92.0495 0.12
93.0335 C6H5O+ 3 93.0335 0.26
98.9996 C5H4Cl+ 2 98.9996 0.15
102.0336 C7H4N+ 2 102.0338 -1.77
103.0413 C7H5N+ 2 103.0417 -2.94
104.026 C7H4O+ 2 104.0257 3.16
104.0368 C6H4N2+ 1 104.0369 -0.98
104.0497 C7H6N+ 2 104.0495 1.78
105.0335 C7H5O+ 3 105.0335 0.51
105.0447 C6H5N2+ 1 105.0447 -0.39
106.0288 C6H4NO+ 3 106.0287 0.1
107.0292 C7H4F+ 1 107.0292 0.12
110.9995 C6H4Cl+ 2 110.9996 -0.59
111.0442 C6H7O2+ 3 111.0441 1.58
112.0073 C6H5Cl+ 3 112.0074 -1.46
115.0416 C8H5N+ 2 115.0417 -0.38
116.0368 C7H4N2+ 1 116.0369 -0.67
117.0447 C7H5N2+ 1 117.0447 -0.21
118.0525 C7H6N2+ 1 118.0525 -0.08
119.0366 C7H5NO+ 3 119.0366 0.15
120.0443 C7H6NO+ 3 120.0444 -0.36
121.0318 C7H4FN+ 1 121.0322 -3.91
122.04 C7H5FN+ 1 122.0401 -0.63
123.0354 C6H4FN2+ 1 123.0353 0.89
128.0024 C6H5ClO+ 2 128.0023 0.51
129.0098 CH5ClFN3O+ 3 129.01 -1.02
129.0447 C8H5N2+ 1 129.0447 -0.04
130.0287 C8H4NO+ 3 130.0287 -0.23
130.04 C7H4N3+ 2 130.04 -0.13
132.0245 C8H3FN+ 1 132.0244 0.92
132.0445 C8H6NO+ 3 132.0444 1.05
133.0322 C8H4FN+ 1 133.0322 -0.12
134.0401 C8H5FN+ 1 134.0401 0.57
138.0105 C7H5ClN+ 4 138.0105 0.21
138.9945 C7H4ClO+ 2 138.9945 0.13
139.0057 C6H4ClN2+ 4 139.0058 -0.22
140.99 C7H3ClF+ 1 140.9902 -1.2
144.0318 C5H7ClN3+ 2 144.0323 -3.72
145.0396 C8H5N2O+ 2 145.0396 -0.02
146.0236 C5H7ClN2O+ 3 146.0241 -3.42
147.0351 C8H4FN2+ 1 147.0353 -1.28
148.0431 C8H5FN2+ 1 148.0431 -0.35
149.0275 C5H7ClFN2+ 2 149.0276 -1.02
150.035 C8H5FNO+ 2 150.035 -0.01
151.0052 C7H4ClN2+ 3 151.0058 -3.5
154.9896 C7H4ClO2+ 2 154.9894 0.77
157.0402 C6H8ClN3+ 3 157.0401 0.49
159.0352 C9H4FN2+ 1 159.0353 -0.41
160.0266 C8H4N2O2+ 2 160.0267 -0.53
160.043 C9H5FN2+ 1 160.0431 -0.69
161.027 C9H4FNO+ 2 161.0271 -0.84
161.0345 C8H5N2O2+ 2 161.0346 -0.33
162.0349 C9H5FNO+ 2 162.035 -0.36
162.0426 C8H6N2O2+ 2 162.0424 1.18
164.0342 C8H6NO3+ 3 164.0342 -0.28
168.0011 C8H4ClFN+ 2 168.0011 0.12
169.0398 C10H5N2O+ 2 169.0396 0.83
174.0471 C14H6+ 2 174.0464 4.24
175.0303 C9H4FN2O+ 3 175.0302 0.51
178.0299 C9H5FNO2+ 3 178.0299 0.1
188.038 C10H5FN2O+ 3 188.038 -0.06
191.0249 C9H4FN2O2+ 5 191.0251 -1.36
197.0636 C13H8FN+ 1 197.0635 0.47
223.0671 C14H8FN2+ 1 223.0666 2.03
225.0585 C14H8FNO+ 2 225.0584 0.43
230.036 C11H5FN3O2+ 7 230.036 -0.28
250.0525 C15H7FN2O+ 3 250.0537 -4.68
252.0687 C18H8N2+ 3 252.0682 2.01
315.0346 C16H9ClFN2O2+ 1 315.0331 4.77
340.0259 C20H7ClN3O+ 3 340.0272 -3.74
PK$NUM_PEAK: 75
PK$PEAK: m/z int. rel.int.
75.0228 7283.9 20
77.0385 9840.8 27
78.0338 7172.5 20
90.0338 39557.4 110
92.0256 5749.7 16
92.0495 4316.2 12
93.0335 13757.3 38
98.9996 7543.6 21
102.0336 5321.7 14
103.0413 4362.1 12
104.026 2380.8 6
104.0368 2204.8 6
104.0497 7239.7 20
105.0335 15569.5 43
105.0447 11652.6 32
106.0288 6868.6 19
107.0292 6886.9 19
110.9995 15439 43
111.0442 2746.4 7
112.0073 3985.1 11
115.0416 4877 13
116.0368 3613.9 10
117.0447 4905.7 13
118.0525 6243.7 17
119.0366 13500.7 37
120.0443 26619 74
121.0318 3510.1 9
122.04 24042.2 67
123.0354 11838.2 33
128.0024 9914 27
129.0098 9536.8 26
129.0447 68631.7 192
130.0287 25200.6 70
130.04 101325.9 283
132.0245 4490.6 12
132.0445 4217.6 11
133.0322 16835.8 47
134.0401 11399.8 31
138.0105 124868.5 349
138.9945 23184.7 64
139.0057 164647.2 460
140.99 6229.7 17
144.0318 10908.6 30
145.0396 39511.6 110
146.0236 13269.6 37
147.0351 8265.6 23
148.0431 3827 10
149.0275 10329.3 28
150.035 141929.8 397
151.0052 4653.7 13
154.9896 3455.8 9
157.0402 2680.7 7
159.0352 10615.5 29
160.0266 8789.4 24
160.043 15997.5 44
161.027 7740.7 21
161.0345 12678.7 35
162.0349 8647.2 24
162.0426 4321.7 12
164.0342 17836.7 49
168.0011 34949.4 97
169.0398 5864 16
174.0471 3792 10
175.0303 17855.1 49
178.0299 65315.4 182
188.038 356883 999
191.0249 6266.5 17
197.0636 5141.2 14
223.0671 3710.7 10
225.0585 8798.2 24
230.036 21046.7 58
250.0525 2095.7 5
252.0687 3086.3 8
315.0346 2056 5
340.0259 3173.8 8
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