ACCESSION: MSBNK-BAFG-CSL23111017426
RECORD_TITLE: Fluxapyroxad; 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$NAME: Fluxapyroxad
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₈H₁₂F₅N₃O
CH$EXACT_MASS: 381.0901
CH$SMILES: Cn1cc(c(n1)C(F)F)C(=O)Nc2ccccc2c3cc(c(c(c3)F)F)F
CH$IUPAC: InChI=1S/C18H12F5N3O/c1-26-8-11(16(25-26)17(22)23)18(27)24-14-5-3-2-4-10(14)9-6-12(19)15(21)13(20)7-9/h2-8,17H,1H3,(H,24,27)
CH$LINK: CAS 907204-31-3
CH$LINK: INCHIKEY SXSGXWCSHSVPGB-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 12.239 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 382.0973
MS$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$SPLASH: splash10-01po-0179000000-fa1e9e4ed5c02c577738
PK$NUM_PEAK: 39
PK$PEAK: m/z int. rel.int.
  109.0387 6.5 35
  129.0439 2.6 14
  159.0355 26.1 143
  187.0341 3.7 20
  206.0331 14.6 80
  207.0405 10 54
  212.0286 3 16
  226.0453 4.3 23
  232.0358 28.2 154
  234.0521 68.9 377
  246.0514 7.5 41
  253.0567 2.7 14
  258.0515 2.6 14
  259.0514 2.1 11
  260.0305 8.1 44
  260.0672 1.8 9
  266.0761 2.3 12
  267.0721 6.9 37
  270.0514 3.5 19
  271.0601 59.4 325
  272.0555 2.6 14
  273.0623 7.1 38
  279.0601 7.8 42
  284.0657 3.2 17
  285.0623 4.1 22
  286.0762 2.2 12
  294.0832 5.8 31
  298.0553 1.8 9
  299.0742 2.8 15
  300.0881 4.1 22
  301.0577 2.8 15
  314.0903 115.3 631
  315.0732 3.1 16
  322.078 8 43
  324.0742 2 10
  327.0616 1.9 10
  340.0676 2.5 13
  342.0855 182.3 999
  362.091 7.1 38
//