ACCESSION: MSBNK-BAFG-CSL23111018120
RECORD_TITLE: Bixafen; LC-ESI-QTOF; MS2; 70 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$MASS_SPECTROMETRY: COLLISION_ENERGY 70
AC$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$SPLASH: splash10-0fw9-0191000000-558e2e278d809124fe48
PK$NUM_PEAK: 123
PK$PEAK: m/z int. rel.int.
  42.0338 6.5 55
  82.0292 1.6 13
  83.0294 1.2 10
  109.0391 13.2 113
  134.0318 1.5 12
  139.03 4.7 40
  159.0353 16.6 142
  168.0353 3.1 26
  169.0437 8.7 74
  176.0496 1.3 11
  193.0296 2 17
  194.0389 5.3 45
  195.0472 14.8 127
  196.0538 18.1 155
  197.052 1.9 16
  199.0407 1.2 10
  200.0499 1.6 13
  201.0659 1.6 13
  201.9955 1.5 12
  203.005 4.3 36
  204.0128 88.9 764
  206.0422 3.6 30
  207.0466 5.9 50
  208.0542 17.3 148
  211.0166 3 25
  214.0478 1.4 12
  215.0582 2.1 18
  216.009 1.5 12
  217.02 1.2 10
  218.9742 1.5 12
  219.0461 2.6 22
  220.059 5.6 48
  221.0614 6.8 58
  222.0711 3.8 32
  224.0506 1.3 11
  227.0687 3.3 28
  228.0638 1.2 10
  228.0783 1.3 11
  229.0078 116.2 999
  229.0791 1.2 10
  230.0159 8.2 70
  231.0233 94.2 809
  232.0521 13.6 116
  233.0569 21.1 181
  234.0575 12.1 104
  235.0659 4 34
  237.0316 1.5 12
  241.0201 13.8 118
  242.0149 12.2 104
  243.024 4.3 36
  244.0341 1.8 15
  245.0584 3.4 29
  245.9883 1.4 12
  246.0706 18.4 158
  247.0711 20.5 176
  248.0795 5.3 45
  249.0213 2.9 24
  249.0818 2.3 19
  249.9715 2.1 18
  250.0277 4 34
  250.9818 1.8 15
  255.022 7.5 64
  256.0305 10.3 88
  256.0834 1.6 13
  257.0287 2.2 18
  259.058 3.6 30
  260.0627 3.6 30
  261.0663 6.3 54
  262.0325 1.5 12
  262.05 2.9 24
  263.9785 12.3 105
  264.0389 1.3 11
  265.993 62.4 536
  267.0249 5.6 48
  268.031 28.5 245
  269.0292 9.4 80
  270.0321 12.6 108
  274.0695 9 77
  275.0807 10.5 90
  275.9738 1.8 15
  276.0758 4.6 39
  276.9903 1.9 16
  277.9941 2.7 23
  279.0011 1.7 14
  280.0231 4.8 41
  281.0268 3.7 31
  281.0387 1.4 12
  282.0465 15.7 134
  283.0412 8.1 69
  284.0212 3.6 30
  284.0436 3.3 28
  289.9934 3.5 30
  290.0477 2 17
  290.9882 2.9 24
  291.0539 3.3 28
  291.9699 2.3 19
  292.0122 1.4 12
  293.0297 3.9 33
  294.0362 1.7 14
  295.0324 9.7 83
  296.0378 12.8 110
  297.0209 4.2 36
  301.9912 11.2 96
  302.0702 4.3 36
  302.998 13.1 112
  303.0769 16.1 138
  303.9971 5.2 44
  304.0863 8 68
  305.0065 2.5 21
  308.0271 3.4 29
  309.026 1.5 12
  309.0465 1.5 12
  310.0496 18 154
  311.0337 5.1 43
  314.9861 1.9 16
  316.006 3.3 28
  317.0031 8 68
  329.9978 4.9 42
  331.0198 3.3 28
  337.0395 1.7 14
  338.0479 28.3 243
  346.0335 2.7 23
  374.0197 2 17
//