ACCESSION: MSBNK-BAFG-CSL23111018275
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-004r-0945500000-28f8ac7b7024c98732d3
PK$NUM_PEAK: 94
PK$PEAK: m/z int. rel.int.
  65.0382 2.9 10
  77.0383 6.3 22
  90.0335 9.5 33
  93.0322 4.3 15
  102.0332 6.3 22
  104.0492 4.2 14
  106.0275 3.8 13
  110.999 12.1 42
  119.0355 4.2 14
  120.044 14.5 50
  122.0408 3 10
  129.044 4.8 16
  130.0349 16.1 56
  132.0452 5.4 18
  133.0315 3 10
  134.0387 2.9 10
  134.0587 3.8 13
  138.0105 38.9 136
  139.0044 10.1 35
  144.0337 6.5 22
  145.0391 27.8 97
  146.0226 16.6 58
  150.0347 22.9 80
  159.0369 4.1 14
  160.0253 3.4 11
  160.0458 3.8 13
  161.0327 8.8 30
  162.0362 4.9 17
  163.0045 5.7 19
  168 8.3 29
  170.034 9.8 34
  175.0303 9.8 34
  176.0376 5.4 18
  178.0297 22.5 78
  179.0013 13.6 47
  183.9964 7.2 25
  187.0268 3.3 11
  188.0384 181.8 637
  189.0444 4.5 15
  190.0435 7.6 26
  191.0246 4.3 15
  202.0414 5.5 19
  203.0258 5.2 18
  204.0449 4.5 15
  205.0501 18.4 64
  211.9899 3.3 11
  214.005 7 24
  214.0597 5.1 17
  215.05 3.7 12
  218.0374 6.6 23
  223.0081 5.4 18
  223.9906 4.1 14
  228.0497 6.2 21
  229.0313 5.8 20
  230.0358 26.6 93
  231.0216 9.6 33
  232.0531 4.8 16
  240.0468 7.6 26
  241.0502 5.9 20
  242.0591 6.9 24
  244.0502 5.2 18
  246.0316 20.9 73
  251.0599 3.3 11
  255.0304 5.8 20
  256.0409 3.2 11
  257.0474 4.7 16
  266.0123 10.8 37
  267.033 4.7 16
  274.0634 9.4 32
  277.0637 4.2 14
  278.0741 6.3 22
  279.0548 4.1 14
  280.0672 6.8 23
  290.0565 3.1 10
  299.0583 3.3 11
  300.0654 3.9 13
  304.0545 6.4 22
  306.0665 95.7 335
  313.0403 5.3 18
  315.0325 26.6 93
  318.067 7.9 27
  331.0646 9.1 31
  339.0446 5.2 18
  340.0303 34 119
  341.0399 4 14
  342.0448 14.4 50
  343.041 3.4 11
  355.0392 4.9 17
  367.0405 58.4 204
  369.0561 3.5 12
  383.0341 37.8 132
  397.0492 4 14
  427.0616 284.9 999
  459.0887 4.5 15
//