ACCESSION: MSBNK-UFZ-WANA2385155BE0PH
RECORD_TITLE: Fluoxastrobin; LC-ESI-ITFT; MS2; CE: 60%; R=15000; [M+H]+
DATE: 2023.08.12
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$MASS_SPECTROMETRY: COLLISION_ENERGY 60 % (nominal)
AC$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$FOCUSED_ION: BASE_PEAK 330.0812
MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$FOCUSED_ION: PRECURSOR_INTENSITY 5999302.5
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$SPLASH: splash10-000i-0900000000-6f9109cb086718ea3487
PK$ANNOTATION: m/z tentative_formula formula_count mass error(ppm)
  77.0389 C6H5+ 1 77.0386 4.08
  78.034 C5H4N+ 2 78.0338 2.04
  90.0341 C6H4N+ 1 90.0338 2.87
  93.0338 C6H5O+ 2 93.0335 3.47
  104.0497 C7H6N+ 2 104.0495 2.23
  105.0452 C6H5N2+ 1 105.0447 4.06
  106.029 C6H4NO+ 3 106.0287 2.84
  110.9998 C6H4Cl+ 2 110.9996 1.41
  118.0529 C7H6N2+ 1 118.0525 2.62
  122.0405 C7H5FN+ 1 122.0401 3.31
  129.0451 C8H5N2+ 1 129.0447 3.25
  134.0407 C8H5FN+ 1 134.0401 4.65
  138.0109 C7H5ClN+ 3 138.0105 2.94
  138.995 C7H4ClO+ 2 138.9945 3.17
  139.0061 C6H4ClN2+ 2 139.0058 2.6
  144.0559 CH14ClFO4+ 2 144.0559 -0.41
  148.0436 C8H5FN2+ 1 148.0431 3.45
  151.006 C7H4ClN2+ 3 151.0058 1.64
  154.0406 C2H12ClFO4+ 4 154.0403 2.04
  159.0356 C9H4FN2+ 1 159.0353 1.88
  160.0271 C8H4N2O2+ 3 160.0267 2.5
  162.0433 C5H9ClN3O+ 3 162.0429 2.75
  163.0505 C5H10ClN3O+ 2 163.0507 -1.11
  166.0057 C8H3FO3+ 5 166.0061 -1.97
  168.0015 C8H4ClFN+ 1 168.0011 2.67
  174.047 C11H7FO+ 3 174.0475 -2.92
  176.0384 C6H8ClFN3+ 3 176.0385 -0.49
  183.9969 C8H4ClFNO+ 1 183.996 4.66
  189.0451 C10H6FN2O+ 2 189.0459 -3.82
  195.0128 C9H5ClFN2+ 1 195.012 4.02
  214.0069 C9H6ClFNO2+ 2 214.0066 1.51
  216.058 C13H9FO2+ 5 216.0581 -0.72
  223.9912 C10H4ClFNO2+ 2 223.9909 1.12
  225.0584 C14H8FNO+ 2 225.0584 -0.03
  229.0284 C16H5O2+ 7 229.0284 0.19
  246.0309 C11H5FN3O3+ 6 246.0309 -0.34
  255.0325 C14H6FNO3+ 5 255.0326 -0.47
  262.053 C16H7FN2O+ 3 262.0537 -2.74
  277.0677 C15H13ClFNO+ 1 277.0664 4.51
  278.0721 C16H9FN3O+ 6 278.0724 -1.16
  315.0339 C16H9ClFN2O2+ 2 315.0331 2.58
  318.0668 C18H11ClN4+ 7 318.0667 0.54
  340.0286 C20H7ClN3O+ 4 340.0272 4.17
  342.0439 C17H10ClFN3O2+ 4 342.044 -0.43
PK$NUM_PEAK: 44
PK$PEAK: m/z int. rel.int.
  77.0389 3022.5 46
  78.034 1844.7 28
  90.0341 14647.1 226
  93.0338 2678.8 41
  104.0497 4663.5 71
  105.0452 3974.6 61
  106.029 4711.3 72
  110.9998 4647.8 71
  118.0529 2636.3 40
  122.0405 6772.9 104
  129.0451 15228.2 235
  134.0407 2698.4 41
  138.0109 64711.3 999
  138.995 8938.2 137
  139.0061 39779.4 614
  144.0559 2182.8 33
  148.0436 1894.5 29
  151.006 2546.3 39
  154.0406 2974.4 45
  159.0356 2696.2 41
  160.0271 5463.4 84
  162.0433 2521.5 38
  163.0505 2319.9 35
  166.0057 2260.1 34
  168.0015 15847.2 244
  174.047 1320.3 20
  176.0384 2153.4 33
  183.9969 2425.5 37
  189.0451 1565.6 24
  195.0128 1241.9 19
  214.0069 3217.4 49
  216.058 1341.2 20
  223.9912 1655.7 25
  225.0584 3340.8 51
  229.0284 2960.7 45
  246.0309 1978.7 30
  255.0325 1471 22
  262.053 1329.9 20
  277.0677 1221.1 18
  278.0721 2044.2 31
  315.0339 2128.7 32
  318.0668 3529 54
  340.0286 3137.6 48
  342.0439 1333.1 20
//