ACCESSION: MSBNK-BAFG-CSL23111018254
RECORD_TITLE: Fluopyram; LC-ESI-QTOF; MS2; 150 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$NAME: Fluopyram
CH$COMPOUND_CLASS: Fungicide
CH$FORMULA: C₁₆H₁₁ClF₆N₂O
CH$EXACT_MASS: 396.0464
CH$SMILES: C1=CC=C(C(=C1)C(=O)NCCC2=C(C=C(C=N2)C(F)(F)F)Cl)C(F)(F)F
CH$IUPAC: InChI=1S/C16H11ClF6N2O/c17-12-7-9(15(18,19)20)8-25-13(12)5-6-24-14(26)10-3-1-2-4-11(10)16(21,22)23/h1-4,7-8H,5-6H2,(H,24,26)
CH$LINK: CAS 658066-35-4
CH$LINK: INCHIKEY KVDJTXBXMWJJEF-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$MASS_SPECTROMETRY: COLLISION_ENERGY 150
AC$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 12.765 min
AC$CHROMATOGRAPHY: SOLVENT A: Water 0.1% Formic acid, B: Acetonitrile 0.1% Formic acid

MS$FOCUSED_ION: PRECURSOR_M/Z 397.0537
MS$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$SPLASH: splash10-00b9-9000000000-47ff30f5bd9c3cd00478
PK$NUM_PEAK: 19
PK$PEAK: m/z int. rel.int.
  50.015 9.5 38
  51.0042 15.3 62
  51.0218 5.7 23
  57.013 6.5 26
  68.995 46.6 190
  69.0113 8.8 36
  73.0071 20.8 85
  74.0149 184.1 754
  75.021 243.9 999
  76.0178 4.4 18
  81.013 6.1 24
  92.9927 3.8 15
  95.0288 32.7 133
  99.0036 18 73
  109.9781 3 12
  119.0091 3.7 15
  123.0348 5.1 20
  125.0191 13.7 56
  145.0243 6.6 27
//