ACCESSION: MSBNK-BAFG-CSL23111018264
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-004i-9400000000-a9ff8fab841eab435d83
PK$NUM_PEAK: 105
PK$PEAK: m/z int. rel.int.
  37.0066 0.7 10
  38.0145 1.1 16
  39.023 2.2 32
  43.0171 2 29
  49.0066 1.1 16
  50.0148 10.2 151
  51.023 17.4 258
  52.0187 1.6 23
  57.0132 1.5 22
  59.9971 0.7 10
  61.0067 1.9 28
  62.0152 4.5 66
  63.0225 14.4 214
  64.0174 2.3 34
  64.0302 4.4 65
  65.038 3.2 47
  68.005 0.7 10
  69.0082 0.9 13
  69.9924 1.1 16
  70.0079 1.3 19
  72.984 1.8 26
  73.0088 3.7 55
  74.0146 33.6 499
  75.0225 67.2 999
  76.0178 11.1 165
  76.0292 9.1 135
  77.0375 10.2 151
  78.0338 2 29
  81.0126 2.5 37
  82.0093 1 14
  84.9834 6.6 98
  86.0144 1.2 17
  87.0123 2.9 43
  88.0175 1.5 22
  88.0295 1.3 19
  89.0249 0.8 11
  89.038 1.1 16
  90.0325 6.3 93
  91.0411 3.3 49
  92.0252 3 44
  93.0121 0.8 11
  94.0195 2.8 41
  95.0277 6 89
  96.0369 0.8 11
  98.0156 1.2 17
  99.0099 2.5 37
  99.0213 1.2 17
  100.0179 5.1 75
  101.0244 0.7 10
  102.0328 16.8 249
  103.0408 0.7 10
  105.0125 2.3 34
  105.0347 1.2 17
  106.0207 4.4 65
  107.028 7.3 108
  110.9997 9.5 141
  112.0185 0.7 10
  113.0249 1.9 28
  114.0328 4.2 62
  116.0377 1 14
  119.0337 0.7 10
  120.0401 1.2 17
  121.0312 2 29
  122.0398 0.8 11
  123.0175 1.2 17
  123.0303 1.6 23
  129.0426 1.2 17
  130.0396 7.6 112
  131.0254 0.7 10
  132.0232 8 118
  133.0315 3.9 57
  134.0377 0.9 13
  137.0277 1.4 20
  139.0049 2.6 38
  139.029 0.7 10
  140.0363 0.9 13
  140.9906 1.5 22
  141.0461 1.2 17
  141.9891 0.7 10
  144.0326 0.9 13
  145.0321 1 14
  149.0387 2.5 37
  150.0455 2.6 38
  151.0525 2 29
  152.0445 0.7 10
  159.0321 0.7 10
  161.0295 1.2 17
  163.0476 0.8 11
  164.0482 1.2 17
  168.0355 1.8 26
  169.0396 3 44
  170.0493 1.3 19
  174.0314 1.1 16
  175.0413 1.8 26
  176.0474 2.1 31
  177.0518 1.5 22
  182.0394 0.7 10
  188.0432 1.4 20
  195.0453 2.1 31
  196.054 1.2 17
  202.0499 1.1 16
  203.0575 0.7 10
  206.0397 0.7 10
  221.052 1.1 16
  250.058 1.3 19
//