ACCESSION: MSBNK-BAFG-CSL23111018117
RECORD_TITLE: Bixafen; LC-ESI-QTOF; MS2; 80 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$MASS_SPECTROMETRY: COLLISION_ENERGY 80
AC$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$SPLASH: splash10-0faj-0290000000-536358e0fbe4f3aa7789
PK$NUM_PEAK: 138
PK$PEAK: m/z int. rel.int.
  42.0339 5 55
  57.0138 0.9 10
  82.0266 1.1 12
  109.0382 6.9 77
  111.0339 1.2 13
  123.0213 1 11
  131.0416 0.9 10
  134.0354 1 11
  139.0283 2.4 26
  149.0393 3.7 41
  159.0354 5.6 62
  167.0295 2.2 24
  168.0352 7.1 79
  169.044 25.4 284
  170.0437 1.4 15
  174.0325 1.9 21
  176.05 2.8 31
  181.0432 2 22
  182.0441 1.1 12
  184.007 1.8 20
  188.047 1.5 16
  193.0333 3.6 40
  194.0396 16.3 182
  195.0461 20 223
  196.0544 29.8 333
  197.053 2.7 30
  200.0519 2.7 30
  201.0548 1.9 21
  201.0677 1.2 13
  201.9984 2.6 29
  202.0622 1.5 16
  203.0071 4.1 45
  204.0122 66.2 741
  205.0434 3.3 36
  206.0439 7.3 81
  207.048 8.6 96
  208.0544 15.7 175
  209.0029 1.3 14
  210.0131 0.9 10
  211.0179 2.2 24
  213.0505 1.4 15
  214.0562 2.4 26
  215.0056 2.1 23
  215.0589 2.7 30
  216.0096 1 11
  217.021 2.3 25
  218.0478 1.7 19
  218.9732 1 11
  219.0475 3.8 42
  220.0549 9.9 110
  221.0615 10.1 113
  222.0565 6.5 72
  224.0509 1.4 15
  226.0623 1.7 19
  227.0669 2.8 31
  228.0035 1.3 14
  228.0701 2 22
  229.0082 89.2 999
  229.0801 1.6 17
  230.0154 6.9 77
  231.0237 54.4 609
  232.0538 17.8 199
  233.0559 22.6 253
  234.0576 12.8 143
  235.0151 1.1 12
  235.0672 4.5 50
  241.0182 13.2 147
  241.0641 1.1 12
  242.0153 12.9 144
  243.0214 2.5 27
  244.0405 1.4 15
  245.0581 6 67
  245.9876 1.2 13
  246.0693 24.3 272
  247.0716 17 190
  248.025 1.5 16
  248.0772 3.5 39
  249.02 2.2 24
  249.0805 1.8 20
  249.9785 1.2 13
  250.0288 2.4 26
  250.0611 0.9 10
  250.9838 1.7 19
  253.0044 1.1 12
  254.0201 1.2 13
  255.0238 5.7 63
  256.0303 8.7 97
  258.058 1.7 19
  259.0559 3.2 35
  260.062 5 55
  261.0662 6.6 73
  262.0491 3.4 38
  263.0399 2.1 23
  263.978 1.9 21
  264.0468 1 11
  264.9914 0.9 10
  265.9951 14.5 162
  267.0263 3.4 38
  268.0302 15.3 171
  269.0291 5.3 59
  270.0324 4.6 51
  272.0569 1.1 12
  274.0778 7.6 85
  274.9803 1.2 13
  275.071 5.1 57
  275.9764 1.5 16
  276.0928 0.9 10
  276.9913 1 11
  279.0081 1 11
  280.0291 4.2 47
  281.026 5.2 58
  282.0483 7.7 86
  283.0396 2.9 32
  284.0292 2.6 29
  289.9962 1.9 21
  290.0415 1.3 14
  290.9823 1.3 14
  293.0326 2.2 24
  294.0298 1.4 15
  295.0303 5.2 58
  295.0438 2.1 23
  296.0443 3.1 34
  297.0214 2 22
  301.9924 6.8 76
  302.0713 2.8 31
  302.9943 3.1 34
  303.0823 4.4 49
  303.9948 1.7 19
  304.0901 1.4 15
  308.0291 3.8 42
  309.0226 2.3 25
  309.0435 1 11
  310.0571 6.4 71
  311.0426 1.9 21
  314.9854 0.9 10
  316.0058 1.4 15
  317.0034 2.8 31
  338.046 4.2 47
//