ACCESSION: MSBNK-BAFG-CSL23111018127
RECORD_TITLE: Bixafen; LC-ESI-QTOF; MS2; 40 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$MASS_SPECTROMETRY: COLLISION_ENERGY 40
AC$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$SPLASH: splash10-01bi-0059000000-0eaf848d8f7824d5b5d4
PK$NUM_PEAK: 37
PK$PEAK: m/z int. rel.int.
  42.0342 11 27
  109.0389 21.3 53
  129.0443 9 22
  159.0356 28 70
  204.0117 9.8 24
  229.0082 9.6 24
  231.0229 9.6 24
  263.9771 25.6 64
  265.9928 394.1 999
  269.0285 4.9 12
  270.0326 4.2 10
  277.9907 8.1 20
  282.0453 7.5 19
  283.0429 9.2 23
  289.9961 4.2 10
  291.0559 4.6 11
  291.971 18.2 46
  296.0379 16.1 40
  303.0009 30.1 76
  303.0799 6.6 16
  304.089 25.3 64
  305.0033 12.4 31
  310.055 42.8 108
  311.0583 10.9 27
  317.0057 6.8 17
  329.9884 10.9 27
  331.0146 7 17
  332.0261 9.6 24
  333.0041 5.3 13
  338.0489 231.4 586
  339.0559 12.7 32
  346.0306 182 461
  354.0175 5.3 13
  356.0158 10.3 26
  372.0064 5.4 13
  374.0254 291.3 738
  394.0287 5.9 14
//