ACCESSION: MSBNK-BAFG-CSL23111018121
RECORD_TITLE: Bixafen; LC-ESI-QTOF; MS2; 130 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$MASS_SPECTROMETRY: COLLISION_ENERGY 130
AC$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$SPLASH: splash10-066r-1940000000-bf3069d00b0ea74547e0
PK$NUM_PEAK: 161
PK$PEAK: m/z int. rel.int.
  38.0145 0.6 13
  42.0332 2.9 63
  43.0285 0.9 19
  50.0145 0.5 10
  51.0032 0.5 10
  51.024 0.5 10
  57.0144 0.8 17
  63.0227 0.6 13
  68.0075 0.8 17
  73.0065 0.7 15
  74.0145 2.9 63
  75.0225 6.2 135
  77.0382 0.5 10
  81.0125 0.7 15
  83.0261 0.7 15
  85.0052 0.9 19
  86.0152 0.5 10
  87.0213 0.9 19
  92.0045 0.6 13
  94.0218 2.2 48
  97.0068 0.7 15
  98.0143 6 131
  99.0214 10.7 233
  100.0181 1 21
  105.0127 0.8 17
  107.0279 0.6 13
  109.0085 0.7 15
  109.0391 0.8 17
  110.0149 1 21
  111.0099 0.5 10
  111.0222 1 21
  113.036 0.6 13
  116.0057 0.7 15
  117.012 1 21
  118.02 1.7 37
  119.9987 0.7 15
  120.0354 0.8 17
  121.0056 0.9 19
  122.0134 6.7 146
  123.0215 20 437
  124.0167 3.8 83
  125.0359 0.9 19
  129.0115 0.8 17
  131.0288 2 43
  133.0427 0.5 10
  134.0126 0.7 15
  135.0201 0.5 10
  136.0192 0.7 15
  137.0353 0.5 10
  138.0352 0.6 13
  141.012 2.8 61
  142.0202 1.4 30
  143.0274 4.3 93
  144.0354 2.1 45
  145.0271 0.7 15
  145.0376 0.5 10
  146.0153 5.1 111
  146.0425 0.7 15
  147.0214 9.9 216
  148.0172 9.3 203
  149.0378 18.9 413
  150.0389 3.6 78
  151.0477 0.5 10
  155.03 1.8 39
  156.0323 0.9 19
  157.043 1.3 28
  158.0388 1.6 34
  159.0099 0.8 17
  161.0346 2.5 54
  162.0367 1.2 26
  163.0453 1 21
  164.0502 0.7 15
  166.0206 2 43
  167.0274 20.4 445
  168.0367 45.7 999
  169.0434 27.6 603
  170.0415 3.8 83
  171.0094 0.5 10
  172.019 0.7 15
  173.0368 3 65
  174.0356 12 262
  175.0404 5.1 111
  176.0487 4 87
  177.0492 1.6 34
  177.9971 0.7 15
  179.0273 5.7 124
  180.0356 5.9 128
  181.0434 9.8 214
  182.0402 5.2 113
  183.0305 0.7 15
  183.0494 0.7 15
  184.0066 1.4 30
  185.0079 0.5 10
  185.0385 2.2 48
  186.033 3.6 78
  187.0445 4.2 91
  188.0489 4.4 96
  189.0547 0.8 17
  191.0056 1 21
  192.0325 4.1 89
  193.0307 19 415
  194.0411 13 284
  195.0466 16.4 358
  196.0557 2.8 61
  197.0494 1.4 30
  198.0418 2.9 63
  199.0414 5.1 111
  200.0476 5.7 124
  201.0541 2.8 61
  201.9973 2 43
  202.0421 1.4 30
  202.0661 0.7 15
  203.0259 2 43
  204.0207 9.1 198
  204.0523 0.6 13
  205.0423 23.2 507
  206.0398 26 568
  207.0463 5.4 118
  208.0562 4.3 93
  208.9988 0.7 15
  210.031 0.7 15
  211.0425 1 21
  212.0477 5.1 111
  213.0483 4.1 89
  214.0508 0.7 15
  214.0647 1.2 26
  215.0046 1.1 24
  216.0339 0.6 13
  217.0287 2.3 50
  217.0439 0.7 15
  218.0502 5.8 126
  219.0458 6.4 139
  220.0528 4.9 107
  221.0588 2 43
  222.0443 3.5 76
  223.044 0.6 13
  224.0459 0.5 10
  225.0582 2.1 45
  226.0461 0.5 10
  226.061 2.2 48
  227.0613 1.1 24
  228.0171 0.5 10
  228.0642 0.9 19
  229.0077 4.1 89
  230.0385 8.2 179
  231.0429 8 174
  232.0517 11.3 247
  233.0496 7 153
  234.0437 0.7 15
  234.0593 1.3 28
  241.0134 0.7 15
  242.0162 1.2 26
  243.0448 1.4 30
  244.0522 4.5 98
  245.0601 5.4 118
  246.0664 3 65
  247.0651 2 43
  257.0562 0.7 15
  258.0446 0.5 10
  259.0529 0.6 13
  267.0197 0.5 10
//