ACCESSION: MSBNK-BAFG-CSL23111018276
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$SPLASH: splash10-000i-0945100000-b6f69f69f4eeecf84270
PK$NUM_PEAK: 125
PK$PEAK: m/z int. rel.int.
  45.0335 2.6 11
  65.0382 4.1 17
  75.0223 3.2 13
  77.0377 7.1 30
  78.0325 2.3 9
  90.0326 11 47
  93.0329 5.7 24
  102.0323 6.5 28
  104.0484 7.3 31
  106.027 5.2 22
  110.9984 13 56
  117.0513 2.8 12
  118.0517 3.1 13
  119.0354 5.7 24
  120.0435 18.2 78
  122.0396 2.6 11
  129.0087 4.2 18
  129.0437 5.2 22
  130.0328 22 95
  132.0437 7.8 33
  133.0319 2.7 11
  134.0384 3.8 16
  134.0584 3.4 14
  138.0092 54.1 234
  139.0033 10.9 47
  144.0308 7.4 32
  144.0535 2.5 10
  145.0383 36.5 158
  146.0228 22.9 99
  147.0344 2.8 12
  150.0334 25.2 109
  151.0037 2.7 11
  157.0404 2.7 11
  159.0348 4.9 21
  160.0265 3.8 16
  160.0481 5.2 22
  161.0329 11.1 48
  162.0369 7.3 31
  163.0029 5 21
  167.9992 10.2 44
  170.0339 12 51
  174.0425 2.8 12
  175.0287 12.7 55
  176.0353 8.1 35
  177.0451 4.2 18
  178.0286 27.2 117
  178.9999 21.1 91
  183.9942 7.8 33
  185.0366 3.2 13
  186.043 3.8 16
  187.0308 3.9 16
  188.0371 230.6 999
  189.0443 3.8 16
  190.0457 14.4 62
  191.0226 6.9 29
  195.9937 2.7 11
  198.0289 3.2 13
  202.0416 9.3 40
  203.0214 8 34
  204.0502 5.2 22
  204.0758 4.7 20
  205.041 15.3 66
  205.0585 13.6 58
  211.9893 3.5 15
  213.0338 2.5 10
  214.005 9.5 41
  214.0516 10.1 43
  215.0468 4.5 19
  216.0538 4 17
  218.0359 7.9 34
  223.0063 7.7 33
  223.9897 5.8 25
  228.0433 7.4 32
  229.0266 6.2 26
  230.0351 33.9 146
  231.0191 10.5 45
  232.052 6.4 27
  235.0507 2.7 11
  239.0342 2.4 10
  240.0424 9.9 42
  241.0157 3.1 13
  241.0501 5.7 24
  242.0566 8.4 36
  244.0512 7.3 31
  246.0295 29.3 126
  250.0173 4.2 18
  251.0638 3.2 13
  252.0678 3.7 16
  255.0295 9.1 39
  256.039 3.1 13
  257.0473 8.1 35
  262.0516 4.1 17
  264.0305 3.4 14
  266.0127 21.4 92
  267.0316 6.1 26
  270.0535 3.5 15
  274.0597 10.4 45
  277.0655 5.9 25
  278.0706 7.5 32
  279.0544 4.8 20
  280.0619 7.3 31
  290.0577 3.6 15
  299.0562 4.7 20
  300.063 5.2 22
  304.0554 9.3 40
  305.0568 3.4 14
  306.0665 129.1 559
  313.0426 8 34
  315.0331 34.8 150
  318.0651 9.4 40
  320.0201 4.8 20
  320.0713 3.1 13
  331.0615 13.4 58
  339.0388 6.7 29
  340.0273 49.6 214
  341.0344 5.7 24
  341.0561 2.4 10
  342.0435 18.8 81
  343.0389 5.4 23
  355.0355 5.1 22
  367.0374 66.2 286
  369.0528 4.1 17
  383.0331 38.7 167
  397.0485 7 30
  427.0587 135.6 587
//