ACCESSION: MSBNK-UFZ-WANA238525AF82PH
RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 90%; 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90 % (nominal)
AC$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$SPLASH: splash10-020u-2900000000-7297f172ddd0f0f2980f
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  65.0386 C5H5+ 2 65.0386 0.61
  76.0309 C6H4+ 1 76.0308 2.47
  77.0388 C6H5+ 2 77.0386 2.36
  78.0338 C5H4N+ 2 78.0338 -0.64
  90.0341 C6H4N+ 1 90.0338 3.19
  91.0418 C6H5N+ 2 91.0417 1.39
  92.026 C6H4O+ 2 92.0257 3.25
  92.0499 C6H6N+ 1 92.0495 4.76
  99 C5H4Cl+ 1 98.9996 4.47
  102.0342 C7H4N+ 1 102.0338 3.99
  103.0421 C7H5N+ 1 103.0417 4.17
  104.0253 C7H4O+ 2 104.0257 -3.52
  104.0371 C6H4N2+ 1 104.0369 2.1
  105.0451 C6H5N2+ 1 105.0447 3.82
  106.029 C6H4NO+ 3 106.0287 2.33
  107.0295 C7H4F+ 1 107.0292 3.68
  110.9999 C6H4Cl+ 2 110.9996 2.78
  115.0419 C8H5N+ 2 115.0417 1.74
  116.0372 C7H4N2+ 1 116.0369 2.68
  121.0326 C7H4FN+ 1 121.0322 3.34
  122.0405 C7H5FN+ 1 122.0401 3.56
  123.0357 C6H4FN2+ 1 123.0353 3.06
  128.0027 C6H5ClO+ 2 128.0023 3.02
  128.0374 C8H4N2+ 2 128.0369 4.13
  129.0452 C8H5N2+ 1 129.0447 3.51
  132.0248 C8H3FN+ 1 132.0244 3.11
  133.0327 C8H4FN+ 1 133.0322 3.21
  134.0407 C8H5FN+ 1 134.0401 4.79
  138.995 C7H4ClO+ 3 138.9945 3.32
  140.0373 C9H4N2+ 1 140.0369 3.11
  140.9908 C7H3ClF+ 1 140.9902 4.1
  144.0326 C5H7ClN3+ 2 144.0323 1.79
  146.0245 C5H7ClN2O+ 2 146.0241 2.43
  149.0275 C5H7ClFN2+ 2 149.0276 -1.12
  154.0407 C2H12ClFO4+ 4 154.0403 3.04
  159.0355 C9H4FN2+ 1 159.0353 1.51
  160.0435 C9H5FN2+ 1 160.0431 2.17
  168.0016 C8H4ClFN+ 1 168.0011 3.2
  196.0562 C13H7FN+ 2 196.0557 2.33
  223.067 C14H8FN2+ 1 223.0666 1.96
  230.036 C11H5FN3O2+ 7 230.036 -0.35
  250.0544 C15H7FN2O+ 4 250.0537 2.7
  251.0632 C17H12Cl+ 3 251.0622 4.03
PK$NUM_PEAK: 43
PK$PEAK: m/z int. rel.int.
  65.0386 5183.7 242
  76.0309 1261.4 58
  77.0388 6561 306
  78.0338 2126.2 99
  90.0341 13548.8 633
  91.0418 2116.9 98
  92.026 5338.6 249
  92.0499 1451.3 67
  99 3869.4 180
  102.0342 8103.6 378
  103.0421 2147.7 100
  104.0253 1019.8 47
  104.0371 1644.7 76
  105.0451 8648.2 404
  106.029 1243.8 58
  107.0295 3564.8 166
  110.9999 9497.5 443
  115.0419 2268.7 106
  116.0372 3567.6 166
  121.0326 4212.1 196
  122.0405 8849.2 413
  123.0357 9888.5 462
  128.0027 1977.1 92
  128.0374 1320.2 61
  129.0452 21369.9 999
  132.0248 2484.7 116
  133.0327 16097 752
  134.0407 3485 162
  138.995 5357.4 250
  140.0373 1519.7 71
  140.9908 3123.6 146
  144.0326 2552.9 119
  146.0245 1507 70
  149.0275 3989.4 186
  154.0407 1893.1 88
  159.0355 2789.4 130
  160.0435 9153.6 427
  168.0016 7186.4 335
  196.0562 2456.9 114
  223.067 1637.2 76
  230.036 2361 110
  250.0544 1491.8 69
  251.0632 2794.3 130
//