ACCESSION: MSBNK-BAFG-CSL23111018267
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; 100 V
DATE: 2023.11.10
AUTHORS: Kevin S. Jewell; Björn Ehlig; Arne Wick
LICENSE: dl-de/by-2-0
COPYRIGHT: Copyright 2023 Federal Institute of Hydrology, Koblenz, Germany
COMMENT: CONFIDENCE Reference Standard (Level 1)
COMMENT: Chromatography method: dx.doi.org/10.1016/j.chroma.2015.11.014
COMMENT: Acquisition method: 10.1002/rcm.8541

CH$NAME: Fluoxastrobin
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₂₁H₁₆ClFN₄O₅
CH$EXACT_MASS: 458.0793
CH$SMILES: CON=C(C1=CC=CC=C1OC2=C(C(=NC=N2)OC3=CC=CC=C3Cl)F)C4=NOCCO4
CH$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
CH$LINK: CAS 361377-29-9
CH$LINK: INCHIKEY UFEODZBUAFNAEU-UHFFFAOYSA-N

AC$INSTRUMENT: TripleTOF 6600 SCIEX
AC$INSTRUMENT_TYPE: LC-ESI-QTOF
AC$MASS_SPECTROMETRY: MS_TYPE MS2
AC$MASS_SPECTROMETRY: ION_MODE POSITIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$MASS_SPECTROMETRY: FRAGMENTATION_MODE CID
AC$MASS_SPECTROMETRY: IONIZATION ESI
AC$CHROMATOGRAPHY: COLUMN_NAME Zorbax Eclipse Plus C18 2.1 mm x 150 mm, 3.5 um, Agilent
AC$CHROMATOGRAPHY: COLUMN_TEMPERATURE 40 °C
AC$CHROMATOGRAPHY: FLOW_GRADIENT 0 min min 98% A, 1 min 98% A, 2 min 80% A, 16.5 min 2% A, 22 min 2% A, 22.1 min 98% A, 27 min 98% A
AC$CHROMATOGRAPHY: FLOW_RATE 0.3 mL/min
AC$CHROMATOGRAPHY: RETENTION_TIME 13.269 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 459.0866
MS$FOCUSED_ION: PRECURSOR_TYPE [M+H]+
MS$DATA_PROCESSING: COMMENT Export with Spectra 1.9.12 MsBackendMassbank 1.7.4
MS$DATA_PROCESSING: WHOLE RMassBank 2.3.1

PK$SPLASH: splash10-0059-6900000000-d49a110a95ecf645271a
PK$NUM_PEAK: 147
PK$PEAK: m/z int. rel.int.
  39.0225 1.8 35
  43.0172 1.9 37
  50.0148 4.8 94
  51.0229 9.9 194
  52.0189 0.6 11
  57.0133 0.8 15
  61.0066 1.3 25
  62.0155 2 39
  63.0224 8.3 162
  64.0178 2.3 45
  64.0293 3.1 60
  65.0382 5.3 104
  69.0063 0.8 15
  69.9906 1.5 29
  70.0073 0.9 17
  72.9837 1.4 27
  73.0071 2.2 43
  74.0142 16.8 329
  75.0223 50.9 999
  76.0188 6.4 125
  76.0293 10.8 211
  77.0375 16.5 323
  78.0333 3 58
  81.0138 1.3 25
  83.0288 0.6 11
  84.9828 3.7 72
  86.0146 0.9 17
  87.011 1.1 21
  87.0214 0.5 9
  88.0283 1.4 27
  89.0265 1.3 25
  89.0377 1.1 21
  90.033 10 196
  91.042 4.4 86
  92.0249 4.3 84
  92.0472 0.8 15
  93.033 1.9 37
  94.0209 1.8 35
  95.0288 8.7 170
  98.9998 2.6 51
  99.0218 0.8 15
  100.0174 4.2 82
  102.0336 33.6 659
  103.041 1.9 37
  104.0264 0.7 13
  104.0369 0.9 17
  104.0479 1.2 23
  105.0113 1.2 23
  105.0322 6.1 119
  106.0195 5.2 102
  107.0272 7.7 151
  108.0261 1 19
  108.0361 0.9 17
  109.0282 0.8 15
  110.9993 30.4 596
  113.0254 1.9 37
  114.0332 4.9 96
  115.0413 2.9 56
  116.0361 2.1 41
  117.0428 1.4 27
  118.0246 0.6 11
  118.0499 1 19
  119.0349 1.7 33
  120.0244 0.6 11
  120.043 1.5 29
  121.031 4 78
  122.039 3.9 76
  123.0337 2.4 47
  124.018 1.1 21
  127.0282 1.1 21
  127.9999 0.9 17
  128.0404 1.2 23
  129.0437 6.8 133
  130.0394 23.3 457
  131.0174 0.6 11
  132.0234 11.5 225
  133.0309 13.5 264
  134.039 2.5 49
  135.0345 0.5 9
  137.0257 1.7 33
  138.0102 1.6 31
  139.0045 9 176
  139.0255 1 19
  139.0503 0.5 9
  140.0362 3.5 68
  140.9891 3.6 70
  141.0437 1.1 21
  142.0405 1 19
  143.0435 1 19
  144.0289 0.9 17
  145.0362 2.7 52
  146.0295 0.7 13
  146.0437 0.5 9
  147.0338 2.2 43
  147.9948 0.9 17
  148.0282 1.1 21
  149.0292 2.9 56
  150.034 5.7 111
  151.0365 0.5 9
  151.0512 1.2 23
  154.0398 1.4 27
  155.0351 0.6 11
  158.0293 0.9 17
  159.0329 3.2 62
  160.0402 4.4 86
  161.0282 3.9 76
  162.0359 0.8 15
  164.0489 0.7 13
  166.0385 0.8 15
  167.9988 1.9 37
  168.0346 1.1 21
  169.0409 8.3 162
  170.0529 2 39
  171.0448 1.3 25
  173.037 0.6 11
  174.0345 0.9 17
  175.0263 0.7 13
  175.0375 1.7 33
  176.0497 3.5 68
  177.057 2.9 56
  178.0294 0.8 15
  178.0629 1.1 21
  179.0589 0.6 11
  181.0423 0.8 15
  182.0396 1 19
  188.0358 8.9 174
  189.0494 0.8 15
  190.0526 0.8 15
  191.0544 0.6 11
  195.0462 2.6 51
  196.0539 3.2 62
  202.0509 2 39
  203.0574 2.8 54
  204.054 1.8 35
  208.0585 0.6 11
  215.0643 1 19
  221.0502 2.1 41
  222.0576 0.7 13
  223.0701 1 19
  224.0476 0.5 9
  228.0546 0.6 11
  230.069 0.7 13
  234.0616 0.9 17
  248.0635 0.9 17
  250.0528 3.6 70
  251.0609 1.1 21
  263.0589 0.6 11
//