ACCESSION: MSBNK-BAFG-CSL23111018256
RECORD_TITLE: Fluopyram; LC-ESI-QTOF; MS2; 120 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$MASS_SPECTROMETRY: COLLISION_ENERGY 120
AC$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$SPLASH: splash10-004j-9300000000-da5bb81cd79fa82364df
PK$NUM_PEAK: 24
PK$PEAK: m/z int. rel.int.
  50.0158 4.3 10
  51.0047 16.7 41
  51.0216 5.1 12
  57.0133 10.9 27
  68.9946 44.2 110
  69.0129 6.2 15
  73.007 12 29
  74.015 111.4 278
  75.0211 400.1 999
  76.0184 6 14
  81.0129 12.2 30
  95.0288 226.1 564
  99.0036 27.9 69
  102.0338 11.9 29
  105.0126 4.9 12
  108.9644 4.5 11
  109.9779 6.3 15
  119.0103 21 52
  123.035 33.3 83
  125.0193 100.4 250
  126.0152 12.2 30
  145.0253 152.3 380
  146.02 5 12
  152.0293 5.7 14
//