ACCESSION: MSBNK-UFZ-WANA2385237762PH
RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 80%; 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 80 % (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-0900000000-7d63b4e9fbc114843721
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
65.0385 C5H5+ 2 65.0386 -1.39
75.0228 CH2FN3+ 2 75.0227 1.27
76.0309 C6H4+ 1 76.0308 2.57
77.0387 C6H5+ 2 77.0386 1.07
78.034 C5H4N+ 2 78.0338 1.81
90.0339 C6H4N+ 2 90.0338 0.99
91.0417 C6H5N+ 2 91.0417 0.3
92.0257 C6H4O+ 3 92.0257 0.85
92.0495 C6H6N+ 2 92.0495 0.45
93.0336 C6H5O+ 3 93.0335 0.83
98.9996 C5H4Cl+ 2 98.9996 -0.31
102.034 C7H4N+ 2 102.0338 1.45
103.0418 C7H5N+ 2 103.0417 1.51
104.037 C6H4N2+ 1 104.0369 1.22
104.0494 C7H6N+ 2 104.0495 -0.49
105.0336 C7H5O+ 3 105.0335 1.02
105.0448 C6H5N2+ 1 105.0447 0.92
107.0293 C7H4F+ 1 107.0292 1.19
110.9997 C6H4Cl+ 2 110.9996 0.72
111.0443 C6H7O2+ 3 111.0441 2
112.008 C6H5Cl+ 1 112.0074 4.94
115.0418 C8H5N+ 2 115.0417 1.55
116.037 C7H4N2+ 1 116.0369 0.64
117.0447 C7H5N2+ 1 117.0447 0.11
118.0526 C7H6N2+ 1 118.0525 0.76
119.0368 C7H5NO+ 3 119.0366 1.69
120.0445 C7H6NO+ 3 120.0444 0.97
121.0325 C7H4FN+ 1 121.0322 2.59
122.0402 C7H5FN+ 1 122.0401 1.44
123.0355 C6H4FN2+ 1 123.0353 1.2
128.0025 C6H5ClO+ 2 128.0023 1.11
128.0369 C8H4N2+ 1 128.0369 -0.04
129.0101 CH5ClFN3O+ 3 129.01 0.76
129.0449 C8H5N2+ 1 129.0447 1.38
130.0289 C8H4NO+ 3 130.0287 1.3
130.0401 C7H4N3+ 2 130.04 0.92
132.0246 C8H3FN+ 1 132.0244 1.38
132.0445 C8H6NO+ 3 132.0444 1.05
133.0324 C8H4FN+ 1 133.0322 1.14
134.0402 C8H5FN+ 1 134.0401 1.26
138.0107 C7H5ClN+ 4 138.0105 1.32
138.9947 C7H4ClO+ 2 138.9945 1.23
139.0059 C6H4ClN2+ 3 139.0058 0.99
140.0366 C9H4N2+ 1 140.0369 -2.23
140.9906 C7H3ClF+ 1 140.9902 2.81
144.032 C5H7ClN3+ 2 144.0323 -2.34
145.0398 C8H5N2O+ 2 145.0396 1.35
146.0236 C5H7ClN2O+ 3 146.0241 -3.63
147.0351 C8H4FN2+ 1 147.0353 -1.49
148.0438 C8H5FN2+ 1 148.0431 4.7
150.0351 C8H5FNO+ 2 150.035 1.01
151.0061 C7H4ClN2+ 2 151.0058 2.47
154.0402 C2H12ClFO4+ 2 154.0403 -0.72
154.9895 C7H4ClO2+ 2 154.9894 0.67
157.0403 C6H8ClN3+ 3 157.0401 0.88
159.0355 C9H4FN2+ 1 159.0353 1.03
160.0269 C8H4N2O2+ 2 160.0267 0.81
160.0432 C9H5FN2+ 1 160.0431 0.64
161.0274 C9H4FNO+ 2 161.0271 1.43
161.0348 C8H5N2O2+ 2 161.0346 1.47
162.035 C9H5FNO+ 2 162.035 0.02
162.0426 C8H6N2O2+ 2 162.0424 1.46
164.0343 C8H6NO3+ 3 164.0342 0.37
168.0012 C8H4ClFN+ 2 168.0011 0.75
169.0398 C10H5N2O+ 2 169.0396 0.92
174.0458 C14H6+ 3 174.0464 -3.74
175.0302 C9H4FN2O+ 3 175.0302 -0.01
178.03 C9H5FNO2+ 3 178.0299 0.79
188.0382 C10H5FN2O+ 3 188.038 1
191.025 C9H4FN2O2+ 4 191.0251 -0.72
196.055 C13H7FN+ 1 196.0557 -3.66
197.0636 C13H8FN+ 1 197.0635 0.47
223.0667 C14H8FN2+ 1 223.0666 0.39
225.0584 C14H8FNO+ 3 225.0584 -0.39
251.0623 C17H12Cl+ 4 251.0622 0.2
252.0683 C18H8N2+ 3 252.0682 0.26
PK$NUM_PEAK: 76
PK$PEAK: m/z int. rel.int.
65.0385 8000.7 57
75.0228 9316.3 66
76.0309 1480.1 10
77.0387 6904.3 49
78.034 2697.7 19
90.0339 21655.1 154
91.0417 2003.8 14
92.0257 4426.5 31
92.0495 2360.4 16
93.0336 6561.9 46
98.9996 4381.8 31
102.034 6916.9 49
103.0418 2676.2 19
104.037 1848.9 13
104.0494 2396.2 17
105.0336 12811.6 91
105.0448 7676.1 54
107.0293 5509.6 39
110.9997 12521.9 89
111.0443 1487.7 10
112.008 1657 11
115.0418 3465.1 24
116.037 2574 18
117.0447 3228.7 23
118.0526 2157.3 15
119.0368 8071.3 57
120.0445 10421.3 74
121.0325 3143.8 22
122.0402 14732.7 105
123.0355 9281.4 66
128.0025 3732.4 26
128.0369 1448.9 10
129.0101 4963.1 35
129.0449 39118.3 279
130.0289 10729.4 76
130.0401 75424 538
132.0246 3737.1 26
132.0445 1312.8 9
133.0324 14875.5 106
134.0402 6260.3 44
138.0107 39960.1 285
138.9947 11051.4 78
139.0059 97271.5 694
140.0366 1656.8 11
140.9906 5338.4 38
144.032 6264.2 44
145.0398 13103.9 93
146.0236 4041.7 28
147.0351 3723.9 26
148.0438 1682.2 12
150.0351 60548.2 431
151.0061 1910.3 13
154.0402 5967.7 42
154.9895 1642.5 11
157.0403 1577.4 11
159.0355 6923.9 49
160.0269 2865 20
160.0432 15017 107
161.0274 4751.4 33
161.0348 3184.2 22
162.035 2712.9 19
162.0426 2293.9 16
164.0343 5001.1 35
168.0012 16059.3 114
169.0398 6275.2 44
174.0458 1988.1 14
175.0302 6865.3 48
178.03 15615.9 111
188.0382 140018.6 999
191.025 1669 11
196.055 1190.7 8
197.0636 1973.7 14
223.0667 2615.9 18
225.0584 3231.5 23
251.0623 6648.4 47
252.0683 1782.9 12
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