ACCESSION: MSBNK-BAFG-CSL23111018263
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0gz0-2910000000-5f97002360693a4ab792
PK$NUM_PEAK: 186
PK$PEAK: m/z int. rel.int.
  39.0227 1.3 19
  43.0175 3 43
  45.0328 1.4 20
  50.0152 0.7 10
  51.0233 4.2 61
  62.0133 1 14
  63.0218 4.4 64
  64.0169 0.9 13
  64.0309 2.5 36
  65.0381 7.3 106
  69.9914 1.4 20
  73.0069 0.8 11
  73.0188 1 14
  74.0143 6.9 101
  75.0222 31.8 465
  76.0177 2.3 33
  76.0297 5.8 84
  77.0377 18.6 272
  78.0335 3.7 54
  84.9819 1.7 24
  89.0382 1.1 16
  90.0327 14.6 213
  91.0409 4.2 61
  92.0251 3.8 55
  92.049 1.1 16
  93.0324 3.9 57
  94.0199 0.9 13
  95.0289 10.1 147
  98.9983 3.7 54
  100.0169 2.1 30
  101.0261 0.8 11
  102.0331 43.6 638
  103.0401 2.8 41
  104.0348 2.6 38
  104.0466 1.8 26
  105.0321 12.3 180
  106.0245 3.4 49
  107.0293 8.5 124
  108.0345 1.2 17
  110.9984 51.9 760
  112.0066 1.5 21
  113.0248 1.6 23
  114.0325 3.2 46
  115.0403 5.6 82
  116.0363 3.5 51
  117.0432 3.1 45
  118.0276 1.4 20
  118.0508 1.9 27
  119.0348 5.3 77
  120.0239 0.8 11
  120.0421 4.1 60
  121.0306 5 73
  122.0387 10.2 149
  123.0003 1.1 16
  123.0343 4.6 67
  125.0114 0.8 11
  127.027 1.5 21
  128.0003 3.1 45
  128.0346 1.8 26
  129.0092 1.1 16
  129.0439 22.2 325
  130.0383 41.7 610
  131.024 0.8 11
  132.0243 8.9 130
  133.0311 19.8 290
  134.0401 5.9 86
  135.0345 1 14
  137.0014 1 14
  137.0266 1.8 26
  138.0099 12 175
  139.0048 24.2 354
  139.0516 0.7 10
  140.036 4.4 64
  140.9885 5 73
  141.0412 1 14
  141.987 0.8 11
  142.04 1.8 26
  143.0042 1.2 17
  144.0296 3.3 48
  144.0542 0.7 10
  145.0379 7.4 108
  146.0228 4.3 62
  147.0333 4.6 67
  147.993 1.1 16
  148.0325 2.3 33
  149.0272 8.6 125
  150.0341 27.1 396
  151.007 1.6 23
  151.0537 0.9 13
  153.0414 1.1 16
  154.0399 3.3 48
  154.9891 1.5 21
  155.0328 0.8 11
  157.0388 1.1 16
  158.0245 1.1 16
  158.0337 0.9 13
  159.0336 6.3 92
  160.0419 14 205
  161.0275 7.8 114
  162.0321 2.4 35
  163.0029 0.8 11
  163.045 0.9 13
  163.9966 1.4 20
  164.0455 0.7 10
  166.0393 0.7 10
  167.9991 9.2 134
  168.0304 1.5 21
  169.039 10.1 147
  170.0365 1.5 21
  170.0506 2 29
  171.0384 1.4 20
  173.035 1.3 19
  174.0448 1.9 27
  175.0291 6.2 90
  176.043 3 43
  177.0204 1.6 23
  177.0564 3.6 52
  178.0287 4.4 64
  178.0598 1.2 17
  178.9969 1.2 17
  182.0333 1.2 17
  184.0271 0.9 13
  185.0351 1.2 17
  186.0399 1.5 21
  187.0274 1.6 23
  187.0491 1.1 16
  188.0364 68.2 999
  189.0443 1.9 27
  189.0584 0.7 10
  190.065 0.7 10
  191.0273 0.8 11
  191.0589 0.8 11
  192.0324 0.8 11
  192.0672 0.9 13
  193.0518 0.8 11
  194.0346 1.9 27
  195.0472 1.2 17
  196.0524 4.7 68
  197.0619 3.2 46
  199.0401 0.9 13
  200.0451 0.9 13
  201.0411 1.1 16
  202.0453 2.4 35
  203.0577 3.6 52
  204.0555 1.3 19
  204.0687 0.7 10
  205.0405 1.9 27
  205.0752 0.8 11
  206.0575 0.8 11
  208.0517 1.4 20
  212.0427 0.7 10
  213.0316 0.9 13
  213.0506 1.1 16
  214.041 2.1 30
  215.0591 1.6 23
  217.0623 1.1 16
  218.0651 1.2 17
  221.0456 2.9 42
  222.052 1 14
  223.0652 3.5 51
  224.0491 2.2 32
  225.0581 2.6 38
  228.0521 1.2 17
  230.0353 3.5 51
  230.0685 1.9 27
  231.0562 2.2 32
  232.0587 1.6 23
  235.064 0.9 13
  239.0411 0.7 10
  241.052 1.9 27
  246.0686 0.9 13
  248.0602 2.1 30
  249.0686 0.8 11
  250.0483 4.4 64
  250.0684 0.8 11
  251.0604 6.5 95
  257.0531 1.1 16
  261.0642 1.4 20
  263.0617 1 14
  278.073 1.1 16
  279.0575 4.2 61
  280.0625 0.9 13
  290.0699 0.8 11
  298.0614 0.8 11
  304.0495 0.9 13
  306.065 2.7 39
//