ACCESSION: MSBNK-BAFG-CSL23111018131
RECORD_TITLE: Bixafen; LC-ESI-QTOF; MS2; 50 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$MASS_SPECTROMETRY: COLLISION_ENERGY 50
AC$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$SPLASH: splash10-014r-0097000000-4814a05019b10a561f9e
PK$NUM_PEAK: 74
PK$PEAK: m/z int. rel.int.
  42.0346 7.7 32
  109.0389 17.5 74
  129.0453 3.7 15
  134.0343 2.7 11
  159.0365 27.4 116
  195.0463 3.4 14
  196.0555 2.7 11
  204.0129 47.3 200
  208.0551 6.9 29
  229.0079 46.7 198
  230.0171 5.8 24
  231.0234 39 165
  233.0553 5.3 22
  234.0554 3.8 16
  241.02 2.8 11
  242.0156 6.1 25
  243.0247 4.3 18
  246.0704 5.6 23
  247.071 7.9 33
  248.0845 4.4 18
  255.0272 3.3 13
  256.0314 6.3 26
  263.9769 41.3 175
  265.993 235.5 999
  267.0257 3.1 13
  268.0312 17.4 73
  269.0292 7.1 30
  270.0349 10.7 45
  274.0738 4.1 17
  275.067 3.3 13
  275.0809 5.8 24
  276.0909 4.1 17
  277.9929 11.6 49
  281.0313 3.1 13
  282.0471 17.4 73
  283.0452 14.7 62
  284.0499 9 38
  289.992 6.7 28
  290.9885 5.8 24
  291.0533 5.2 22
  291.9699 12.4 52
  293.0291 2.7 11
  294.0361 4.2 17
  295.0312 7.2 30
  296.0375 23.3 98
  297.0221 5.1 21
  301.9939 8.1 34
  303.0007 44.5 188
  303.0821 17.1 72
  303.9957 5.3 22
  304.0865 23.2 98
  305.0043 12.8 54
  309.0419 4.7 19
  310.0536 37.1 157
  311.039 6.8 28
  311.0609 4.2 17
  316.0052 3 12
  317.0084 12.7 53
  318.0063 2.6 11
  319.0176 2.8 11
  319.0531 2.5 10
  324.0295 3.2 13
  329.9965 8 33
  331.0171 8.7 36
  332.0267 3.4 14
  332.9998 6.1 25
  337.0367 4.7 19
  338.0482 164.7 698
  339.0528 5.2 22
  346.0294 43.7 185
  354.0208 3.4 14
  356.015 5.2 22
  372.0092 2.5 10
  374.025 72.2 306
//