ACCESSION: MSBNK-BAFG-CSL23111018271
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-000i-1910000000-a1604db4a92eb0ecbaab
PK$NUM_PEAK: 140
PK$PEAK: m/z int. rel.int.
  43.0178 4 27
  45.0333 1.8 12
  51.0231 3 20
  63.0227 2.6 17
  64.0299 1.5 10
  65.0378 7.7 52
  69.9922 2.1 14
  74.0146 5.4 37
  75.0221 21.5 147
  76.0294 4.1 28
  77.0378 15.8 108
  78.0333 3.5 24
  90.0324 16.3 111
  91.0412 3.9 26
  92.0248 4.1 28
  92.048 2.1 14
  93.0327 5.5 37
  95.0279 9 61
  98.9996 4.8 32
  102.0327 41.2 282
  103.0414 2.8 19
  104.0363 3.8 26
  104.0483 2.4 16
  105.0326 12.6 86
  106.0264 3.5 24
  107.0287 6.4 43
  110.999 63.1 432
  112.0065 1.7 11
  114.0319 2.6 17
  115.0402 5.1 34
  116.036 4.7 32
  117.0431 3.7 25
  118.0283 2.1 14
  118.0513 2.7 18
  119.0358 5.6 38
  120.0437 6.8 46
  121.0312 4.4 30
  122.0386 11.7 80
  123.0331 5.3 36
  127.027 1.5 10
  128.0018 2.9 19
  128.0361 2.3 15
  129.0101 2.9 19
  129.0437 27.8 190
  130.0382 50.4 345
  132.0232 6.9 47
  133.0316 22.8 156
  134.0391 6.8 46
  135.0363 2.6 17
  138.0097 26.8 183
  139.0031 31.5 216
  140.0361 3.4 23
  140.9892 4.7 32
  142.038 2.6 17
  143.0051 1.5 10
  144.0304 7.5 51
  145.0374 12.3 84
  146.0239 8.3 56
  147.0348 6.4 43
  147.9937 2 13
  148.0411 3.8 26
  149.0261 7.9 54
  149.0479 1.6 10
  150.0337 51.3 351
  151.005 2.8 19
  154.0386 6.5 44
  154.9873 1.7 11
  155.036 1.6 10
  157.0365 2.1 14
  158.0265 1.7 11
  159.032 8.3 56
  160.043 17.7 121
  161.0287 9.8 67
  162.0375 4.6 31
  163.0035 2.6 17
  166.0048 1.5 10
  168.0002 16.1 110
  168.0289 1.5 10
  169.0362 9.6 65
  170.0323 4.1 28
  170.0497 1.7 11
  173.0391 2.4 16
  174.044 3.6 24
  175.0286 10.2 69
  176.0447 3.8 26
  177.0229 2.1 14
  177.0547 3.4 23
  178.0297 19.5 133
  178.9996 2.7 18
  182.0342 2.6 17
  183.9953 1.5 10
  185.0369 1.6 10
  186.0423 2.3 15
  187.0289 2.2 15
  188.0368 145.6 999
  189.0443 4.3 29
  190.038 2.2 15
  191.0215 2.5 17
  196.0514 4.3 29
  197.0652 4.1 28
  199.0353 1.8 12
  201.0425 2.4 16
  202.0441 4.7 32
  203.0577 3.2 21
  204.0631 2.5 17
  205.0431 4.2 28
  208.0572 1.8 12
  213.0424 1.6 10
  214.0413 3.2 21
  215.0599 1.5 10
  221.045 2.9 19
  222.0584 1.5 10
  223.0652 4.9 33
  224.0494 2.4 16
  225.0558 4.1 28
  228.052 2.1 14
  230.0356 10.3 70
  230.0682 3 20
  231.0553 2.3 15
  232.0626 2.3 15
  239.0341 1.9 13
  241.0487 2.9 19
  248.0612 2.6 17
  250.0519 3.6 24
  251.0617 11.6 79
  252.066 1.8 12
  258.0647 1.6 10
  261.0692 2.6 17
  263.0643 3.1 21
  270.0668 2.2 15
  278.0697 3.6 24
  279.0583 8.7 59
  280.0604 1.9 13
  286.0623 1.9 13
  298.0601 1.6 10
  304.0485 2.2 15
  306.0672 13.7 93
  318.063 3.2 21
  331.066 3 20
  340.0262 1.9 13
//