ACCESSION: MSBNK-BAFG-CSL23111018119
RECORD_TITLE: Bixafen; LC-ESI-QTOF; MS2; 100 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$MASS_SPECTROMETRY: COLLISION_ENERGY 100
AC$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$SPLASH: splash10-015a-0690000000-40354ae63425c31cb327
PK$NUM_PEAK: 163
PK$PEAK: m/z int. rel.int.
  42.0335 3.3 67
  43.0287 0.9 18
  57.0136 0.8 16
  68.0132 0.5 10
  74.0144 0.6 12
  75.0232 1.3 26
  83.0285 0.8 16
  88.0143 0.5 10
  94.0191 0.5 10
  98.0137 1.2 24
  99.0212 2 40
  109.0388 1.7 34
  122.0125 1.7 34
  123.0211 5.3 107
  124.0169 1 20
  131.0338 0.7 14
  134.0359 0.5 10
  139.0289 0.9 18
  141.012 0.7 14
  143.0275 2.5 50
  144.0336 1.2 24
  146.0129 0.9 18
  146.0412 0.6 12
  147.0226 2.6 52
  148.0189 1.9 38
  149.0371 12.6 256
  150.0417 2.1 42
  156.0295 0.6 12
  157.0432 0.9 18
  158.0387 0.9 18
  159.0366 2.2 44
  161.0343 0.6 12
  162.0343 0.5 10
  166.0212 1.2 24
  167.0282 14.2 288
  168.0356 27.4 557
  169.0436 49.1 999
  170.0382 3.5 71
  173.0352 0.7 14
  174.0324 8.7 177
  175.0395 2.9 59
  175.0534 0.8 16
  176.0491 7.2 146
  177.054 0.8 16
  177.9964 0.7 14
  178.058 0.8 16
  179.0273 1.4 28
  180.0347 3.3 67
  181.0426 6.7 136
  182.0431 3.1 63
  183.038 0.9 18
  184.007 1.7 34
  184.9992 0.6 12
  185.0342 1.1 22
  186.0358 1.9 38
  187.0435 3.3 67
  188.0484 4.6 93
  189.0472 0.7 14
  192.0299 1.7 34
  193.0322 14.2 288
  194.0374 31.2 634
  195.0467 21.7 441
  196.0096 0.5 10
  196.0548 19.7 400
  197.0501 2.4 48
  198.0434 0.5 10
  199.0443 3.2 65
  200.0503 8.2 166
  201.0567 3 61
  201.996 4 81
  202.0371 0.6 12
  202.0644 1.5 30
  203.0024 1.6 32
  204.0126 25.9 526
  204.0534 1.4 28
  205.0433 13.4 272
  206.0417 22.1 449
  207.0479 14.7 299
  208.0556 14.4 292
  209.0015 1.9 38
  209.0465 0.6 12
  209.0597 0.6 12
  211.0162 2 40
  212.0466 3.8 77
  213.0463 4.4 89
  214.0549 3.2 65
  215.0021 2.5 50
  215.0609 2.6 52
  216.0107 1 20
  216.066 0.7 14
  217.021 1.5 30
  218.0483 4.6 93
  219.0478 7.8 158
  220.0548 10.8 219
  221.0601 9.7 197
  222.0059 0.6 12
  222.0161 0.7 14
  222.0425 7.8 158
  222.0756 0.7 14
  223.0253 0.8 16
  223.064 0.5 10
  224.0463 0.7 14
  225.0548 1.5 30
  225.0665 0.8 16
  226.0646 3.2 65
  227.0643 3.5 71
  228.0112 1.4 28
  228.0683 2.1 42
  229.0069 34.7 706
  230.0174 2.8 56
  230.0358 2.8 56
  231.0248 8.7 177
  231.0512 2.4 48
  232.0544 27.1 551
  233.0511 19.2 390
  234.0557 10.5 213
  235.0199 0.6 12
  235.0603 0.9 18
  235.0719 0.7 14
  240.0043 0.9 18
  240.056 0.9 18
  241.0206 7.9 160
  241.0587 0.8 16
  242.0143 6.3 128
  243.0236 1.1 22
  244.0529 3 61
  245.0592 8.3 168
  246.0664 15.7 319
  247.0658 8.2 166
  248.0245 0.8 16
  249.0241 1.4 28
  250.0208 0.6 12
  253.0105 0.6 12
  254.0142 1.2 24
  254.0743 0.5 10
  255.0181 1.9 38
  256.0269 2 40
  256.0431 0.5 10
  257.0451 1.5 30
  258.0558 1.6 32
  259.0537 3.3 67
  260.0144 0.5 10
  260.0627 3.4 69
  261.0663 0.8 16
  262.0555 0.5 10
  266.0103 1.9 38
  267.0187 3.1 63
  268.0236 2.6 52
  269.0286 0.7 14
  270.0318 1 20
  272.0643 1.6 32
  274.0223 0.5 10
  274.0715 2 40
  274.98 1.2 24
  275.0574 1.6 32
  275.969 0.5 10
  279.0087 0.6 12
  280.0273 2.6 52
  281.0295 2.6 52
  295.0256 0.8 16
  301.9917 1.2 24
  308.0268 1 20
  309.0159 0.8 16
//