ACCESSION: MSBNK-BAFG-CSL23111018272
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-000i-1910000000-5bebef5dd11db69e32ad
PK$NUM_PEAK: 127
PK$PEAK: m/z int. rel.int.
  43.0175 3.1 17
  63.0218 2.2 12
  65.0379 5.7 31
  69.9918 1.9 10
  74.0138 4.2 23
  75.0224 13.3 73
  76.0294 2.2 12
  77.038 10 54
  78.0328 3.6 19
  90.0328 17.5 96
  91.0406 1.9 10
  92.0241 2.1 11
  93.0321 6.1 33
  95.0279 4.9 26
  98.9981 4.7 25
  102.033 25.3 138
  103.0403 2 10
  104.0477 2.3 12
  105.0331 6.4 35
  106.027 3.4 18
  107.0291 4.2 23
  110.9983 41.1 225
  115.0405 3.4 18
  116.0366 3 16
  117.0446 3 16
  118.0514 2.9 15
  119.035 4.7 25
  120.0435 6.3 34
  121.0316 3.7 20
  122.0388 10.9 59
  123.0336 4 21
  128.0002 3.2 17
  129.0085 3.6 19
  129.0443 22.2 121
  130.0374 36.7 201
  132.0229 4 21
  132.0438 2.2 12
  133.0306 13.1 71
  134.0397 6.4 35
  138.0094 37 203
  139.0027 25.9 142
  140.0357 2.8 15
  140.9898 4.6 25
  142.0396 3 16
  144.0302 7.3 40
  145.038 18 98
  146.0218 11.3 62
  147.0344 5 27
  148.0383 3.3 18
  149.0264 6 32
  150.0339 54.2 297
  151.0049 3.8 20
  154.0391 4.9 26
  154.9887 1.8 9
  157.038 2.6 14
  159.0343 7.2 39
  160.0418 12.1 66
  161.0298 9 49
  162.035 4.1 22
  163.0037 3.9 21
  168 15.5 85
  169.0395 4.8 26
  170.0331 5.8 31
  173.0384 2.8 15
  174.0436 3.1 17
  175.0291 11.9 65
  176.037 5.2 28
  177.0198 2 10
  177.0515 2.8 15
  178.0292 28.5 156
  178.9989 3.9 21
  182.0371 1.9 10
  183.9934 2.4 13
  185.0366 2.2 12
  186.0416 2.2 12
  187.0315 3.4 18
  188.0371 181.9 999
  189.0424 4.1 22
  190.0391 4 21
  191.0214 3.7 20
  196.0531 3.6 19
  197.0602 2.7 14
  200.0419 2.4 13
  201.0393 2.4 13
  202.0432 4.9 26
  203.0612 2 10
  204.0629 2.4 13
  205.0375 7.9 43
  213.0347 3.2 17
  214.0059 2.6 14
  214.0403 3.3 18
  216.0558 3 16
  221.0449 2.9 15
  223.0648 2.8 15
  225.0583 7 38
  228.0482 3.4 18
  229.0265 4.8 26
  230.0348 16.1 88
  232.0655 2.4 13
  239.0362 2 10
  240.0438 2.8 15
  241.0503 3.1 17
  246.0281 2 10
  248.0611 2.4 13
  249.0701 2.1 11
  251.0617 8.6 47
  252.0655 3.8 20
  257.0476 2.7 14
  258.0654 2.4 13
  261.0643 3.1 17
  263.0615 3.7 20
  264.035 2.4 13
  266.0123 2.1 11
  274.0616 1.9 10
  277.0646 3 16
  278.0698 6.3 34
  279.0546 8.4 46
  280.0644 6.2 34
  286.0595 2.9 15
  298.0575 1.9 10
  304.0503 3.9 21
  306.0654 48 263
  313.0713 2.2 12
  315.0301 2.5 13
  318.069 6.2 34
  331.0589 7.5 41
  340.0281 5.4 29
//