ACCESSION: MSBNK-BAFG-CSL23111017217
RECORD_TITLE: Fluxapyroxad; LC-ESI-QTOF; MS2; 90 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 NEGATIVE
AC$MASS_SPECTROMETRY: COLLISION_ENERGY 90
AC$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$FOCUSED_ION: PRECURSOR_M/Z 380.0828
MS$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$SPLASH: splash10-0f6x-9000000000-8fcb7990e710ec5f7780
PK$NUM_PEAK: 14
PK$PEAK: m/z int. rel.int.
  40.019 0.9 72
  41.9979 2 161
  48.0002 1.5 120
  49.0079 1.9 153
  50.0032 7.1 572
  63.0234 4.6 370
  65.0139 2.2 177
  68.0056 0.5 40
  91.0295 12.4 999
  150.0346 0.8 64
  160.0177 0.6 48
  180.0251 1.1 88
  200.0303 1.8 145
  220.0374 0.7 56
//