ACCESSION: MSBNK-BAFG-CSL23111018265
RECORD_TITLE: Fluoxastrobin; LC-ESI-QTOF; MS2; 90 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$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$SPLASH: splash10-0fc9-3900000000-360aba0b96f5e01e5475
PK$NUM_PEAK: 181
PK$PEAK: m/z int. rel.int.
  39.0226 1.2 26
  43.0175 2.7 59
  45.0327 0.6 13
  50.0139 2.2 48
  51.0226 6.4 141
  61.0062 0.6 13
  62.0147 1.4 30
  63.0221 5.3 117
  64.0175 1.3 28
  64.0293 2.5 55
  65.0379 6.2 137
  69.9917 1.4 30
  70.0088 0.7 15
  72.9826 0.9 19
  73.0055 2.5 55
  74.0151 12 265
  75.0224 45.2 999
  76.0176 2.8 61
  76.0299 9.5 209
  77.0376 18.4 406
  78.0332 4.1 90
  81.0117 0.9 19
  84.9824 2.3 50
  86.0124 0.6 13
  88.0298 1 22
  89.0248 1 22
  89.0377 1.2 26
  90.0333 13.3 293
  90.973 0.6 13
  91.0409 3.7 81
  92.0252 4.6 101
  92.048 1.1 24
  93.0326 2.7 59
  94.022 1.1 24
  95.0282 9.4 207
  96.0222 0.6 13
  98.9997 3.5 77
  99.024 0.5 11
  100.0169 3.1 68
  101.0234 0.5 11
  101.0317 0.5 11
  102.0327 40.8 901
  103.0395 2.4 53
  104.0244 1 22
  104.0383 2.6 57
  105.0131 0.6 13
  105.0326 7.6 167
  106.021 3.9 86
  107.0278 7.9 174
  108.0277 2.2 48
  109.0305 0.5 11
  110.9984 37.4 826
  112.0075 1.2 26
  113.0257 2.3 50
  114.0324 4.1 90
  115.0399 3.7 81
  116.0363 3.3 72
  117.0424 2 44
  118.0257 0.7 15
  118.0503 1.2 26
  119.0354 3.4 75
  120.0227 0.6 13
  120.0433 2.3 50
  121.0312 6.4 141
  122.0386 6.2 137
  122.9977 0.9 19
  123.0334 4 88
  127.0282 1.8 39
  127.9998 1.4 30
  128.0368 2 44
  129.0095 0.7 15
  129.044 12.7 280
  130.0387 33.3 735
  131.0182 0.5 11
  132.0227 8.8 194
  133.031 19.8 437
  134.0392 3.8 83
  135.0321 0.6 13
  137.0034 1.1 24
  137.0244 2.1 46
  138.0093 5.5 121
  139.0045 14.6 322
  139.0285 0.6 13
  140.0366 4.5 99
  140.9878 3.9 86
  141.0403 0.9 19
  142.0377 0.7 15
  143.0022 0.6 13
  143.0239 0.5 11
  143.0484 0.6 13
  144.0308 2.4 53
  145.0361 3.3 72
  146.0239 2 44
  147.0337 2.3 50
  147.9949 0.8 17
  148.0294 1.2 26
  149.0265 5.7 125
  150.0337 9.7 214
  151.0516 1.3 28
  152.0597 0.7 15
  154.0398 2.1 46
  154.989 0.7 15
  155.0285 1 22
  155.0618 0.5 11
  157.0391 0.5 11
  158.0315 0.8 17
  159.0333 4.5 99
  160.0418 8.8 194
  161.027 7 154
  162.01 0.5 11
  162.0327 1.3 28
  163.0061 0.5 11
  163.9989 0.5 11
  165.0587 0.5 11
  166.002 0.5 11
  166.0372 0.7 15
  168.0001 5.3 117
  168.0322 1 22
  169.0399 10.1 223
  170.0399 1.3 28
  170.0509 1.6 35
  171.0319 0.7 15
  171.0479 0.7 15
  173.0355 0.5 11
  174.0347 0.8 17
  175.0281 3.2 70
  176.0476 4.2 92
  177.0158 0.6 13
  177.0555 3.6 79
  178.0289 1.6 35
  178.0621 1 22
  179.0579 1 22
  181.0436 1.1 24
  182.0444 0.5 11
  184.0254 0.6 13
  185.036 0.8 17
  187.0317 0.8 17
  187.0526 0.5 11
  188.0372 24.7 545
  189.0434 0.8 17
  190.0614 0.5 11
  191.022 0.5 11
  191.0616 0.6 13
  193.0509 0.7 15
  194.0364 0.9 19
  195.0468 2.2 48
  196.0535 4.7 103
  197.0556 2.5 55
  198.0716 0.6 13
  200.0403 0.5 11
  201.0417 0.6 13
  202.0486 2.6 57
  203.0602 3.9 86
  204.0552 1.3 28
  205.0406 0.6 13
  208.0529 1.5 33
  213.0316 0.6 13
  215.0583 1.9 41
  217.0693 0.8 17
  218.0735 0.5 11
  221.0491 2.5 55
  222.0568 1.2 26
  223.0668 2.8 61
  224.0479 1.7 37
  225.0519 1.6 35
  228.0526 0.8 17
  230.0351 1.9 41
  230.0682 0.6 13
  231.0298 0.5 11
  231.0527 0.8 17
  232.065 0.5 11
  234.0547 0.5 11
  235.053 0.8 17
  241.0664 1 22
  248.0642 1.1 24
  250.0531 4.3 95
  251.0592 3.2 70
  261.0696 1 22
  263.0599 0.8 17
  279.0568 1.9 41
  306.0612 0.7 15
//