ACCESSION: MSBNK-BAFG-CSL23111018273
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-000i-0922000000-e3a6413a9628ce69cc90
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  45.0334 2.9 12
  65.0387 4.5 18
  74.0153 2.9 12
  75.022 7.1 29
  77.0379 8.3 34
  78.0332 2.7 11
  90.0325 12.6 52
  93.0327 5.7 23
  98.9983 2.7 11
  102.033 13 54
  104.0485 4.7 19
  105.0336 2.6 10
  106.0274 4.9 20
  110.9988 30.4 127
  117.0469 3.2 13
  118.0511 3.3 13
  119.0352 5.6 23
  120.0434 14.5 60
  122.0396 5.9 24
  128.0001 2.9 12
  129.0072 4.7 19
  129.0437 11.1 46
  130.0347 29.8 124
  132.0457 5.8 24
  133.0317 5.2 21
  134.0381 5.2 21
  138.009 57.3 239
  139.0025 21.2 88
  142.0401 2.9 12
  144.0305 8.6 35
  145.0382 26.6 111
  146.0234 19.6 81
  147.0333 4 16
  148.0435 2.4 10
  149.0262 3.2 13
  150.0334 46.3 193
  151.0047 3.3 13
  154.0389 3.7 15
  157.0388 3 12
  159.0352 8.1 33
  160.0249 3 12
  160.0414 6.9 28
  161.0324 10.8 45
  162.033 6 25
  163.0033 5.8 24
  163.033 2.7 11
  167.9994 14.6 61
  170.0321 9.6 40
  174.0464 3.5 14
  175.0283 12.9 53
  176.0366 5.7 23
  177.047 2.7 11
  178.0291 35 146
  178.9991 10.8 45
  182.0353 2.7 11
  183.9932 5.3 22
  185.0354 2.6 10
  186.0426 3.7 15
  187.0304 5.4 22
  188.0372 239.1 999
  189.0451 5.5 22
  190.0415 4.7 19
  191.0245 6.2 25
  195.9943 2.5 10
  196.0511 2.8 11
  198.0287 3.4 14
  200.0403 2.9 12
  202.0404 7.3 30
  203.0247 4.6 19
  204.0513 4.7 19
  205.0395 8.5 35
  205.0574 7.9 33
  212.0506 2.5 10
  213.0314 2.7 11
  214.0032 6.6 27
  214.0395 3.9 16
  215.042 2.5 10
  216.0568 4.3 17
  218.0363 3.6 15
  221.0446 2.8 11
  223.0059 4 16
  223.9912 4 16
  225.057 5.5 22
  228.0473 7.5 31
  229.0258 6.9 28
  230.0343 27.1 113
  231.0197 4.5 18
  232.0577 4.1 17
  239.0347 2.8 11
  240.043 6.7 27
  241.0536 5.1 21
  242.0574 2.9 12
  244.0489 4.6 19
  246.0274 11.4 47
  248.0594 3 12
  251.0568 5.2 21
  252.0648 3.2 13
  255.0292 3.8 15
  257.0418 3.9 16
  261.067 2.8 11
  262.0534 3.7 15
  263.0624 2.8 11
  264.0317 3.1 12
  266.0124 9.3 38
  267.0306 3.3 13
  274.0608 5 20
  277.0628 4.4 18
  278.0727 10.4 43
  279.0547 10 41
  280.0642 11.7 48
  286.0597 2.5 10
  304.0535 6.6 27
  305.0644 2.5 10
  306.0652 116 484
  313.0423 2.9 12
  313.0666 4.1 17
  315.0343 12.4 51
  318.0657 12.2 50
  320.0216 2.5 10
  331.0607 12 50
  340.0257 24.6 102
  342.045 6.2 25
  343.0335 2.5 10
  367.0382 12.1 50
  383.031 8.8 36
  397.0518 3.1 12
  427.0595 4.7 19
//