ACCESSION: MSBNK-BAFG-CSL23111018129
RECORD_TITLE: Bixafen; LC-ESI-QTOF; MS2; 60 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$MASS_SPECTROMETRY: COLLISION_ENERGY 60
AC$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$SPLASH: splash10-0gdr-0093000000-b9480b38570f1f4ac53a
PK$NUM_PEAK: 102
PK$PEAK: m/z int. rel.int.
  42.0336 6.4 45
  68.0121 1.5 10
  82.029 1.5 10
  109.0388 14.1 100
  129.0443 1.5 10
  134.0343 1.6 11
  139.0285 4.3 30
  159.0352 20.7 147
  168.0373 1.5 10
  169.043 3.7 26
  194.0377 1.9 13
  195.0446 7.6 54
  196.0542 7.1 50
  203.0028 3.2 22
  204.0128 73.5 523
  206.0448 1.8 12
  207.0532 2.8 19
  208.055 11.8 84
  211.0155 2.1 14
  220.06 4.1 29
  221.0617 4 28
  222.0689 2.7 19
  224.0548 1.5 10
  227.0705 1.5 10
  229.0078 106.2 756
  230.0162 7.5 53
  231.0238 83.3 593
  232.0541 6.4 45
  233.0562 11.6 82
  234.0586 9.9 70
  235.0658 4.1 29
  241.0183 10.3 73
  242.0163 10.1 71
  243.0213 4.5 32
  245.06 1.6 11
  245.9852 1.5 10
  246.0694 11.8 84
  247.0742 17.5 124
  248.0813 7.8 55
  249.0183 1.5 10
  249.0827 2.6 18
  250.0267 3.3 23
  254.0137 1.7 12
  255.0254 7.1 50
  256.0288 10.1 71
  257.0292 2.6 18
  259.0615 2.1 14
  260.0632 2.7 19
  261.0674 3.9 27
  262.0499 2.7 19
  263.9765 24 170
  265.9932 140.3 999
  267.0204 3.8 27
  268.0308 31 220
  269.0286 7.1 50
  270.0338 14.5 103
  274.0721 9.3 66
  274.9839 1.4 9
  275.0786 10.2 72
  276.0688 2.6 18
  276.0878 3.7 26
  276.9941 2 14
  277.9933 5.3 37
  279.0005 2.9 20
  280.0259 3.7 26
  281.0315 4.7 33
  282.0464 18.7 133
  283.0428 11.2 79
  284.0315 6.6 46
  289.9922 5.7 40
  290.9889 3.9 27
  291.0549 6.3 44
  291.9744 6.1 43
  293.0308 5.5 39
  294.0316 1.5 10
  295.0315 6.5 46
  296.037 22.2 158
  297.0212 5.7 40
  301.99 11.4 81
  302.0745 4.7 33
  303.0014 32.7 232
  303.0788 22.3 158
  303.9962 3.8 27
  304.0876 16.9 120
  305.0054 6.3 44
  308.0307 3.8 27
  309.0377 6.1 43
  310.0542 28.6 203
  311.0376 8 56
  314.988 2 14
  316.0047 3.4 24
  317.0044 13 92
  318.017 2.3 16
  324.0278 2.3 16
  329.9978 7 49
  331.0181 8.6 61
  332.9988 3.2 22
  337.0445 4.3 30
  338.0488 87.7 624
  346.0279 8 56
  354.0126 2 14
  374.0246 14.4 102
//