ACCESSION: MSBNK-BAFG-CSL23111018274
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-004i-9200000000-e035fac7931b1f79473f
PK$NUM_PEAK: 81
PK$PEAK: m/z int. rel.int.
  37.0071 1.6 24
  38.0154 1 15
  39.0229 2.6 40
  43.018 2.4 37
  49.007 0.9 14
  50.0147 9.6 149
  51.0231 18.9 294
  52.018 1.5 23
  57.0133 1.8 28
  59.9989 0.8 12
  61.0074 3 46
  62.0142 4.5 70
  63.0221 14.8 230
  64.0178 2.1 32
  64.0299 4.2 65
  65.0384 3 46
  69.0101 1 15
  69.9919 1.1 17
  70.0092 1.3 20
  72.9843 2.2 34
  73.007 3.5 54
  74.0148 36.9 574
  75.0226 64.2 999
  76.0174 7.4 115
  76.0299 10 155
  77.0381 7 108
  78.0331 1.5 23
  80.0045 0.8 12
  81.0123 2.4 37
  82.0084 1 15
  84.9841 5.5 85
  85.0065 0.8 12
  86.014 1.1 17
  87.011 2.6 40
  88.0184 1.5 23
  88.0306 0.8 12
  89.0264 0.8 12
  89.0377 1.3 20
  90.0328 3.3 51
  90.9751 0.7 10
  91.0403 2.8 43
  92.0245 2.1 32
  94.0212 2.5 38
  95.0285 4.9 76
  98.0143 1 15
  99.0094 3.1 48
  99.0199 1.3 20
  100.0167 4.2 65
  101.0227 0.8 12
  102.0324 10.8 168
  105.0132 2.5 38
  106.0207 3.3 51
  107.0274 4.7 73
  109.0317 0.9 14
  110.9971 7.4 115
  113.0244 1 15
  114.0336 3 46
  121.0299 1.1 17
  123.0214 2.3 35
  124.017 1 15
  129.045 0.7 10
  130.04 4.7 73
  132.0239 5.7 88
  133.0312 2.4 37
  137.0259 0.7 10
  139.0038 1.1 17
  139.0282 0.9 14
  140.9896 1.1 17
  144.0385 1.1 17
  149.0373 2 31
  150.0439 3.2 49
  151.0526 1.4 21
  168.036 1.5 23
  169.0422 2.1 32
  175.0422 2.5 38
  176.051 1.1 17
  177.0596 0.7 10
  181.0406 0.9 14
  195.0436 1.8 28
  196.0478 1 15
  221.0493 0.9 14
//