ACCESSION: MSBNK-BAFG-CSL23111018118
RECORD_TITLE: Bixafen; LC-ESI-QTOF; MS2; 140 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$MASS_SPECTROMETRY: COLLISION_ENERGY 140
AC$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$SPLASH: splash10-06di-1930000000-23849e3408c3d6c314c9
PK$NUM_PEAK: 162
PK$PEAK: m/z int. rel.int.
  38.0159 0.5 12
  42.0328 2 49
  43.029 0.6 14
  50.0145 0.4 9
  51.0036 0.5 12
  51.0227 0.6 14
  57.0135 1.1 27
  61.0067 0.7 17
  63.023 0.5 12
  68.006 0.7 17
  69.0134 0.5 12
  73.0074 0.8 19
  74.0143 5.2 128
  75.0222 5.8 143
  77.0368 0.5 12
  81.0134 1.4 34
  85.0064 1.4 34
  86.0141 1.4 34
  87.0211 1.2 29
  88.0166 0.9 22
  92.0057 0.8 19
  93.0134 0.7 17
  94.021 2 49
  95.0283 1.1 27
  97.007 1.4 34
  98.0141 10.4 257
  99.0223 13.2 327
  100.0172 1.3 32
  105.0125 1.9 47
  106.0206 1.2 29
  107.0278 1.1 27
  109.0064 1 24
  110.0145 2.5 61
  111.0114 0.5 12
  111.0241 1.1 27
  112.0183 0.6 14
  113.0398 0.7 17
  116.0032 0.6 14
  117.0125 1.6 39
  118.0196 2 49
  119.0278 0.6 14
  119.9975 1.2 29
  120.0346 0.7 17
  121.0066 1.9 47
  122.0142 13.2 327
  123.0213 21.6 535
  124.0171 3.8 94
  125.0364 1 24
  129.0132 1.6 39
  131.0287 2.2 54
  131.9968 0.5 12
  132.0219 0.9 22
  133.003 0.5 12
  134.0131 1.7 42
  135.0085 0.7 17
  136.018 0.9 22
  137.0372 0.7 17
  138.0304 0.6 14
  140.0045 0.6 14
  141.0111 2.9 71
  142.0189 2.6 64
  143.0278 4.1 101
  144.0366 2.1 52
  145.0299 0.8 19
  146.0151 7.1 176
  146.0397 0.4 9
  147.0194 9.5 235
  148.0164 7.7 190
  149.0371 14.9 369
  150.041 3.7 91
  153.013 0.6 14
  153.9953 0.4 9
  154.0184 0.7 17
  155.0272 2.6 64
  156.0258 2.1 52
  157.041 0.7 17
  158.0393 1.1 27
  160.0269 0.7 17
  161.0371 2.7 66
  162.0348 1 24
  163.0436 0.9 22
  164.0465 0.6 14
  165.0159 0.6 14
  166.02 3.3 81
  167.0277 12.8 317
  168.0361 40.3 999
  169.0427 15.1 374
  170.0411 2.4 59
  171.0101 0.8 19
  172.0195 1.6 39
  173.0375 2.4 59
  174.0332 8.3 205
  175.042 5.5 136
  176.0506 1.4 34
  177.0462 1 24
  177.9958 0.6 14
  178.0194 1 24
  179.0278 8.5 210
  180.0359 6.8 168
  181.0433 8.5 210
  182.0401 3.7 91
  183.033 0.6 14
  184.0051 0.9 22
  185.0381 3.1 76
  186.032 4.8 118
  187.0424 3.5 86
  188.0461 2.7 66
  189.0466 0.5 12
  191.028 0.5 12
  192.0228 0.6 14
  192.0349 2.7 66
  193.0323 13.9 344
  194.0384 5.2 128
  195.0464 9 223
  196.0548 1.4 34
  197.0444 1.3 32
  198.0393 2.1 52
  199.0436 4.5 111
  200.0503 2.7 66
  201.0555 1.6 39
  201.9967 1.3 32
  202.0368 0.7 17
  203.0247 2.7 66
  204.0324 7.3 180
  205.0433 18.4 456
  206.0393 18.4 456
  207.043 3.3 81
  208.054 2.1 52
  211.0403 1.5 37
  212.0486 4 99
  213.0456 3.1 76
  214.0523 0.5 12
  215.0124 0.5 12
  216.0336 1.2 29
  217.0377 2.7 66
  218.0489 4.3 106
  219.047 4.9 121
  220.0539 2.8 69
  221.0717 0.7 17
  222.0444 1.8 44
  224.0507 2.1 52
  225.0543 2.1 52
  226.0621 2.2 54
  227.0681 0.8 19
  228.0236 0.7 17
  228.0574 0.5 12
  229.0044 1.6 39
  229.0264 1 24
  229.0396 0.5 12
  230.0373 6.9 171
  231.0439 6 148
  232.0542 5 123
  233.0507 3.5 86
  234.0138 0.4 9
  241.0085 0.7 17
  243.0449 1.4 34
  244.0548 3.2 79
  245.0619 2.7 66
  246.063 0.9 22
  247.0645 0.7 17
  258.0551 0.4 9
  259.0549 0.5 12
//