ACCESSION: MSBNK-BAFG-CSL23111018270
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; 110 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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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$SPLASH: splash10-004i-9800000000-a2b34cfc4393882b6966
PK$NUM_PEAK: 120
PK$PEAK: m/z int. rel.int.
  37.009 0.7 11
  38.0157 0.9 14
  39.0227 2.3 38
  43.0178 2.8 46
  50.0157 4.6 76
  51.0227 11 182
  52.0179 0.9 14
  57.0135 1.1 18
  61.0067 1.6 26
  62.0137 2.9 48
  63.0222 10 165
  64.0169 2.4 39
  64.0294 4.4 73
  65.038 4.5 74
  69.9915 1.4 23
  70.0072 1 16
  72.983 1.5 24
  73.0074 2.3 38
  74.0142 21.5 356
  75.0222 60.2 999
  76.0178 5.4 89
  76.0301 10.3 170
  77.0379 14.4 238
  78.0331 3.2 53
  81.0126 1.8 29
  82.0186 0.8 13
  83.0267 0.6 9
  84.9825 4 66
  86.0148 0.8 13
  87.011 1.8 29
  88.0296 1.7 28
  89.0249 0.7 11
  89.0356 1.3 21
  90.0332 8.5 141
  91.0412 4.1 68
  92.0253 4.1 68
  93.0306 1 16
  94.0206 2.4 39
  95.0286 7.6 126
  96.0236 0.6 9
  99.0008 2.2 36
  99.0211 0.9 14
  100.018 3.3 54
  101.0244 1 16
  102.0332 28.8 477
  103.0398 1.6 26
  104.0373 0.7 11
  105.0125 1.5 24
  105.0336 2.3 38
  106.02 4.7 77
  107.0279 7.2 119
  109.032 0.6 9
  110.9992 19.8 328
  113.0267 2.5 41
  114.0323 4.4 73
  115.0392 1.4 23
  116.0357 2.6 43
  118.0225 0.9 14
  118.051 0.7 11
  119.0373 1.2 19
  120.0379 1.6 26
  121.0295 3.2 53
  122.0373 2 33
  123.0348 2.3 38
  124.0174 0.9 14
  127.0286 1.4 23
  128.0015 0.9 14
  128.035 0.6 9
  129.0428 3.6 59
  130.0392 14.7 243
  131.0224 0.8 13
  132.0231 9.2 152
  133.0315 9.9 164
  134.0405 1.7 28
  137.0248 1.3 21
  138.0098 1.1 18
  139.0039 6.4 106
  139.0286 0.7 11
  140.0345 2.2 36
  140.9875 2.7 44
  141.0427 0.6 9
  144.0323 0.9 14
  145.0327 1 16
  147.0341 1.7 28
  149.0259 1 16
  149.0365 1.7 28
  150.0371 4.2 69
  151.0408 0.8 13
  151.0519 1.7 28
  152.0489 1.1 18
  153.0501 0.6 9
  154.0379 1.2 19
  159.0342 2 33
  160.0414 1.9 31
  161.0269 2.1 34
  164.052 0.9 14
  165.0379 0.6 9
  167.9992 1.3 21
  168.0354 1.9 31
  169.0393 6.9 114
  170.0497 1.8 29
  174.0348 1.6 26
  175.0402 2.3 38
  176.0505 3.1 51
  177.054 2.9 48
  178.0598 0.6 9
  181.0412 0.8 13
  188.0374 3.6 59
  195.0473 2.5 41
  196.0522 1.7 28
  197.058 1.1 18
  202.052 1.5 24
  203.0585 1.5 24
  204.0579 1.6 26
  206.046 0.6 9
  208.0549 1 16
  221.0492 1.2 19
  222.0509 0.7 11
  248.066 0.7 11
  250.0508 2.5 41
//