ACCESSION: MSBNK-BAFG-CSL23111018124
RECORD_TITLE: Bixafen; LC-ESI-QTOF; MS2; 150 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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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$SPLASH: splash10-0601-2920000000-3d052ff89a28a1d39525
PK$NUM_PEAK: 154
PK$PEAK: m/z int. rel.int.
  38.0149 1 35
  42.0336 1.6 56
  43.0295 0.5 17
  50.0145 0.5 17
  51.0028 0.6 21
  51.0221 0.9 31
  57.0127 1.6 56
  61.007 0.7 24
  63.0229 0.7 24
  68.0053 1 35
  69.0156 0.5 17
  73.0071 0.8 28
  74.0147 5.9 207
  75.0218 7.8 274
  77.0388 0.4 14
  81.0132 1.2 42
  83.0287 0.5 17
  85.0063 2.1 73
  86.0139 1.7 59
  87.0205 1.7 59
  88.0163 0.4 14
  92.004 1.3 45
  93.0123 1.1 38
  94.0206 2.2 77
  95.0283 0.6 21
  97.008 1.5 52
  98.0145 14.9 524
  99.0214 10.7 376
  100.0185 1.7 59
  105.0117 1.6 56
  106.018 1.1 38
  107.0288 1.5 52
  109.006 1.5 52
  110.0141 3.4 119
  111.021 2.1 73
  112.0164 1.2 42
  113.0358 0.6 21
  116.0038 1.2 42
  117.0105 1.8 63
  118.0204 2 70
  119.0288 0.4 14
  119.9985 1.5 52
  120.0359 0.5 17
  121.0053 2.4 84
  122.0136 17.1 601
  123.0218 22.6 794
  124.0187 3.6 126
  125.0358 0.4 14
  129.0128 1.6 56
  131.0272 2.3 80
  132.0253 0.9 31
  133.0094 0.7 24
  134.016 1.5 52
  135.0099 0.8 28
  135.0215 0.8 28
  136.0198 1 35
  137.0387 1 35
  140.0046 0.9 31
  141.012 3.2 112
  142.0192 2 70
  143.0265 2.6 91
  144.0363 1.4 49
  145.0318 1.3 45
  146.0133 8.6 302
  147.0138 10.5 369
  148.0181 8.9 313
  149.0374 8.7 306
  150.0311 0.9 31
  150.0439 2.6 91
  153.0112 0.7 24
  154.0085 0.5 17
  154.0344 0.4 14
  155.0272 2.7 94
  156.0246 1.5 52
  158.0357 1.6 56
  160.0167 0.4 14
  161.0358 2.7 94
  162.0361 1 35
  163.0504 0.6 21
  164.0455 0.6 21
  165.013 0.6 21
  166.0192 3 105
  167.0277 11.1 390
  168.0362 28.4 999
  169.0442 7.3 256
  170.0115 0.6 21
  170.04 0.8 28
  170.0509 0.5 17
  171.0133 1.4 49
  172.0242 1 35
  173.037 2 70
  174.033 5.8 204
  175.0409 4.7 165
  176.0495 1.1 38
  178.0192 0.6 21
  179.0283 7.3 256
  180.0351 5.2 182
  181.043 4.6 161
  182.0397 2.3 80
  185.037 3.6 126
  186.0321 4.6 161
  187.0452 2.3 80
  188.0481 2.3 80
  191.0194 1.3 45
  192.0342 3.5 123
  193.0292 10 351
  194.0402 3.7 130
  195.0066 0.4 14
  195.0482 5.2 182
  197.0402 1.3 45
  198.044 2.2 77
  199.0448 3.1 109
  200.0483 1.5 52
  200.063 0.7 24
  201.0568 0.5 17
  202.0007 0.6 21
  202.0567 0.9 31
  203.0267 4.2 147
  204.0326 6.5 228
  205.0436 13.4 471
  206.0398 12 422
  207.0307 0.7 24
  207.0465 1.1 38
  208.056 0.9 31
  210.0281 0.7 24
  211.0395 1 35
  212.0456 2.5 87
  213.0439 1.5 52
  216.0355 1.7 59
  217.0317 2 70
  218.0332 0.5 17
  218.0529 2.7 94
  219.0453 3.4 119
  220.05 1.4 49
  221.0555 0.4 14
  224.0476 1 35
  225.0544 1.6 56
  226.0658 1 35
  227.063 0.5 17
  228.0164 0.4 14
  229.0292 0.6 21
  229.0441 0.5 17
  230.0385 6.6 232
  231.0286 1.1 38
  231.0423 2.2 77
  232.0541 1.4 49
  232.0715 0.4 14
  233.0456 1.4 49
  243.0476 1.1 38
  244.0451 0.5 17
  244.0559 1.2 42
  245.0487 0.8 28
  245.0633 1.2 42
  246.0578 1.5 52
//