ACCESSION: MSBNK-BAFG-CSL23111018130
RECORD_TITLE: Bixafen; LC-ESI-QTOF; MS2; 110 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$NAME: Bixafen
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₈H₁₂Cl₂F₃N₃O
CH$EXACT_MASS: 413.031
CH$SMILES: CN1C=C(C(=N1)C(F)F)C(=O)NC2=C(C=C(C=C2)F)C3=CC(=C(C=C3)Cl)Cl
CH$IUPAC: InChI=1S/C18H12Cl2F3N3O/c1-26-8-12(16(25-26)17(22)23)18(27)24-15-5-3-10(21)7-11(15)9-2-4-13(19)14(20)6-9/h2-8,17H,1H3,(H,24,27)
CH$LINK: CAS 581809-46-3
CH$LINK: INCHIKEY LDLMOOXUCMHBMZ-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$MASS_SPECTROMETRY: COLLISION_ENERGY 110
AC$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 13.359 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 414.0382
MS$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$SPLASH: splash10-014i-0980000000-3e6435ab05af6c78866d
PK$NUM_PEAK: 151
PK$PEAK: m/z int. rel.int.
  42.0341 3.5 69
  43.0282 0.9 17
  57.0123 1.4 27
  74.0137 1.4 27
  75.0227 2 39
  82.0296 0.6 11
  94.0221 0.8 15
  98.0141 2.3 45
  99.0217 3.9 77
  107.0275 0.8 15
  109.0392 1.2 23
  116.0065 0.6 11
  117.0124 0.7 13
  122.0138 2.2 43
  123.0218 10.4 206
  124.0177 1.7 33
  125.0373 0.5 9
  131.0322 1.1 21
  141.0123 1.3 25
  142.0235 0.8 15
  143.0274 3.3 65
  144.0364 1.4 27
  145.0295 0.6 11
  146.0134 1.3 25
  147.0224 4.4 87
  148.0155 4.8 95
  149.0378 19.4 386
  150.0391 2.7 53
  154.0242 0.6 11
  155.0294 0.8 15
  157.0422 1.2 23
  158.0392 2.2 43
  159.0331 1.2 23
  161.0352 1.3 25
  162.0309 0.7 13
  163.0493 1 19
  164.0462 0.5 9
  166.0193 1.9 37
  167.0273 18.9 376
  168.0354 35.1 698
  169.0434 50.2 999
  170.0396 4.3 85
  173.0346 3 59
  174.0327 13.6 270
  175.0397 4.9 97
  176.0496 5.4 107
  177.0502 1.1 21
  177.9968 1 19
  179.0256 2.3 45
  180.0356 4.4 87
  181.0426 10.3 204
  182.041 4.3 85
  183.0348 0.5 9
  183.0488 0.8 15
  184.007 2 39
  185.0012 0.7 13
  185.0333 0.8 15
  186.0349 2.3 45
  187.046 3.3 65
  188.0484 5.8 115
  189.0489 0.6 11
  192.0368 2.4 47
  193.0306 18.3 364
  194.039 29.1 579
  195.0473 26.7 531
  196.0555 13.9 276
  197.0471 3.2 63
  198.0421 1.7 33
  199.0464 3.3 65
  200.052 6.7 133
  201.0581 3.4 67
  201.997 5 99
  202.0576 0.8 15
  203.0063 1.2 23
  204.0122 18.1 360
  204.0515 1.5 29
  205.0432 22.7 451
  206.0401 26.3 523
  207.0478 12.4 246
  208.0528 9 179
  209.0016 2 39
  210.0232 0.7 13
  211.0165 0.7 13
  211.0368 0.5 9
  212.0477 4 79
  213.0468 5.2 103
  214.0451 0.9 17
  214.0563 1.9 37
  215.0057 2.9 57
  215.0617 1.3 25
  216.0126 0.7 13
  217.026 1.8 35
  217.0485 0.6 11
  218.048 5.7 113
  219.0479 8.1 161
  220.0543 10.7 212
  221.0615 6.8 135
  222.0111 1.2 23
  222.0443 6.7 133
  222.0738 0.8 15
  224.0229 0.5 9
  225.0525 0.9 17
  225.0661 0.7 13
  226.0546 1.3 25
  226.0672 2.1 41
  227.0608 2.6 51
  227.0841 0.6 11
  228.0119 0.6 11
  228.056 2 39
  229.0082 21.4 425
  230.0144 1.3 25
  230.0375 4.9 97
  231.0387 8.9 177
  232.0534 26.1 519
  233.0511 16.5 328
  234.0579 4.6 91
  235.0176 0.9 17
  235.069 0.8 15
  240.0091 0.7 13
  240.0507 1.1 21
  241.0183 3.6 71
  242.0151 3.4 67
  243.0467 1.3 25
  244.0532 4.1 81
  245.0603 8 159
  246.0682 11 218
  247.0661 4.4 87
  248.0305 0.6 11
  250.0295 0.6 11
  253.0021 0.9 17
  254.0098 1 19
  255.0198 1 19
  256.023 0.9 17
  256.0439 0.9 17
  257.053 1.5 29
  258.0446 0.6 11
  258.0626 1.2 23
  259.0541 1.9 37
  260.0623 1.8 35
  266.0142 2.1 41
  266.0311 0.6 11
  267.0161 1.1 21
  268.0183 1.4 27
  274.0756 1.1 21
  274.982 0.9 17
  275.977 1.2 23
  280.0262 1.9 37
  281.0247 0.7 13
  294.0265 0.8 15
  295.0288 0.6 11
  308.0256 0.9 17
//